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| SMILES: | O=C(N(CC(=O)N(Cc1n(ccc1)C)CC(C)C)C1CCCCC1)CCc1ccccc1 |
| InChI: | InChI=1/C27H39N3O2/c1-22(2)19-29(20-25-15-10-18-28(25)3)27(32)21-30(24-13-8-5-9-14-24)26(31)17-16-23-11-6-4-7-12-23/h4,6-7,10-12,15,18,22,24H,5,8-9,13-14,16-17,19-21H2,1-3H3 |
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Potential Energy Epot(MMFF94)=82.8303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.628 g/mol | logS: -3.89493 | SlogP: 5.42937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138903 | Sterimol/B1: 2.62865 | Sterimol/B2: 4.7556 | Sterimol/B3: 4.82923 | |||
| Sterimol/B4: 9.80213 | Sterimol/L: 19.1972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.681 | Positive charged surface: 518.597 | Negative charged surface: 233.084 | Volume: 466.625 | |||
| Hydrophobic surface: 655.827 | Hydrophilic surface: 95.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.