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| SMILES: | O(C(C(=O)NC1CCCc2c1cccc2)C)c1ccc(cc1C)-c1ccc(cc1)C |
| InChI: | InChI=1/C27H29NO2/c1-18-11-13-21(14-12-18)23-15-16-26(19(2)17-23)30-20(3)27(29)28-25-10-6-8-22-7-4-5-9-24(22)25/h4-5,7,9,11-17,20,25H,6,8,10H2,1-3H3,(H,28,29)/t20-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.534 g/mol | logS: -7.66457 | SlogP: 6.02701 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369313 | Sterimol/B1: 3.46776 | Sterimol/B2: 3.50177 | Sterimol/B3: 3.97181 | |||
| Sterimol/B4: 5.97713 | Sterimol/L: 21.6714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.669 | Positive charged surface: 429.314 | Negative charged surface: 276.038 | Volume: 412.625 | |||
| Hydrophobic surface: 663.644 | Hydrophilic surface: 51.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.