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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc ccc1)C(=O)N)C |
| InChI: | InChI=1/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/p+1/t19-,24+,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.648 g/mol | logS: -5.50715 | SlogP: -0.00989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111671 | Sterimol/B1: 2.25009 | Sterimol/B2: 6.32592 | Sterimol/B3: 7.43673 | |||
| Sterimol/B4: 8.34366 | Sterimol/L: 21.4989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 918.438 | Positive charged surface: 572.498 | Negative charged surface: 345.941 | Volume: 537.875 | |||
| Hydrophobic surface: 628.287 | Hydrophilic surface: 290.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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