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| SMILES: | O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(CCC)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C25H36N4O2/c1-3-16-28(25(31)26-22-13-8-5-9-14-22)20-24(30)29(18-21-11-6-4-7-12-21)19-23-15-10-17-27(23)2/h4,6-7,10-12,15,17,22H,3,5,8-9,13-14,16,18-20H2,1-2H3,(H,26,31) |
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Potential Energy Epot(MMFF94)=55.507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.589 g/mol | logS: -3.59099 | SlogP: 5.2002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602076 | Sterimol/B1: 2.37118 | Sterimol/B2: 2.74006 | Sterimol/B3: 4.3218 | |||
| Sterimol/B4: 12.7709 | Sterimol/L: 17.9196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.54 | Positive charged surface: 500.385 | Negative charged surface: 223.156 | Volume: 442.625 | |||
| Hydrophobic surface: 626.368 | Hydrophilic surface: 97.172 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.