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| SMILES: | OC(=O)CCC(N)C(=O)NC(Cc1nc[nH]c1)C(=O)Nc1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C21H23N5O4/c22-17(7-8-19(27)28)20(29)26-18(10-16-11-23-12-24-16)21(30)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11-12,17-18H,7-8,10,22H2,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.9389 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.446 g/mol | logS: -3.99482 | SlogP: 1.42097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0279976 | Sterimol/B1: 3.29886 | Sterimol/B2: 3.6119 | Sterimol/B3: 5.93357 | |||
| Sterimol/B4: 7.59535 | Sterimol/L: 17.8958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.989 | Positive charged surface: 444.428 | Negative charged surface: 229.973 | Volume: 379.375 | |||
| Hydrophobic surface: 440.582 | Hydrophilic surface: 244.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
