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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c3ccccc3)Cc3ccccc3)C (C)C)CCCNC(=[NH2+])N)c2)C(=CC1=O)C |
| InChI: | InChI=1/C37H43N7O6/c1-22(2)32(44-35(48)29(20-24-11-6-4-7-12-24)43-33(46)25-13-8-5-9-14-25)36(49)42-28(15-10-18-40-37(38)39)34(47)41-26-16-17-27-23(3)19-31(45)50-30(27)21-26/h4-9,11-14,16-17,19,21-22,28-29,32H,10,15,18,20H2,1-3H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)(H4,38,39,40)/p+1/t28-,29+,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.9618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 682.802 g/mol | logS: -8.84891 | SlogP: 1.05787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149097 | Sterimol/B1: 2.41923 | Sterimol/B2: 6.14022 | Sterimol/B3: 6.66277 | |||
| Sterimol/B4: 15.3166 | Sterimol/L: 24.147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1114.82 | Positive charged surface: 694.196 | Negative charged surface: 420.623 | Volume: 666.75 | |||
| Hydrophobic surface: 757.416 | Hydrophilic surface: 357.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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