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| SMILES: | O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CC |
| InChI: | InChI=1/C24H27N5O3/c1-2-28(20(30)16-27-14-8-12-18-11-6-7-13-19(18)27)21-22(25)29(24(32)26-23(21)31)15-17-9-4-3-5-10-17/h3-7,9-11,13H,2,8,12,14-16,25H2,1H3,(H,26,31,32) |
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Potential Energy Epot(MMFF94)=159.689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.512 g/mol | logS: -4.68781 | SlogP: 2.43387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0768824 | Sterimol/B1: 2.12121 | Sterimol/B2: 2.81258 | Sterimol/B3: 5.17173 | |||
| Sterimol/B4: 9.4426 | Sterimol/L: 18.0312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.028 | Positive charged surface: 432.519 | Negative charged surface: 257.508 | Volume: 413.875 | |||
| Hydrophobic surface: 513.143 | Hydrophilic surface: 176.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.