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| SMILES: | O=C1Nc2c(ccc(NC(=O)C(NC(OCc3ccccc3)=O)CCCNC(=[NH2+])N)c2)C(= C1)C |
| InChI: | InChI=1/C24H28N6O4/c1-15-12-21(31)29-20-13-17(9-10-18(15)20)28-22(32)19(8-5-11-27-23(25)26)30-24(33)34-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)(H4,25,26,27)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=-29.7239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.534 g/mol | logS: -5.46466 | SlogP: 0.9855 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547672 | Sterimol/B1: 2.8953 | Sterimol/B2: 3.84603 | Sterimol/B3: 4.17124 | |||
| Sterimol/B4: 13.6798 | Sterimol/L: 19.2965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 833.163 | Positive charged surface: 549.909 | Negative charged surface: 283.254 | Volume: 448.25 | |||
| Hydrophobic surface: 517.543 | Hydrophilic surface: 315.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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