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| SMILES: | O=C(N(CC(=O)NC(C)C)C1CCCC1)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C19H28N4O3/c1-14(2)21-18(25)13-23(15-7-3-4-8-15)19(26)11-10-17(24)22-16-9-5-6-12-20-16/h5-6,9,12,14-15H,3-4,7-8,10-11,13H2,1-2H3,(H,21,25)(H,20,22,24) |
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Potential Energy Epot(MMFF94)=63.0619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.458 g/mol | logS: -2.25342 | SlogP: 2.0961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553394 | Sterimol/B1: 2.16885 | Sterimol/B2: 3.63184 | Sterimol/B3: 4.0416 | |||
| Sterimol/B4: 8.96498 | Sterimol/L: 19.1095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.307 | Positive charged surface: 475.814 | Negative charged surface: 181.493 | Volume: 359.625 | |||
| Hydrophobic surface: 499.212 | Hydrophilic surface: 158.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.