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| SMILES: | O=C(NCc1ccccc1)c1cc(NC(=O)c2ccc(cc2)CCCCC)ccc1N(C)C |
| InChI: | InChI=1/C28H33N3O2/c1-4-5-7-10-21-13-15-23(16-14-21)27(32)30-24-17-18-26(31(2)3)25(19-24)28(33)29-20-22-11-8-6-9-12-22/h6,8-9,11-19H,4-5,7,10,20H2,1-3H3,(H,29,33)(H,30,32) |
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Potential Energy Epot(MMFF94)=155.865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.591 g/mol | logS: -7.73111 | SlogP: 5.93397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465484 | Sterimol/B1: 2.77795 | Sterimol/B2: 4.95114 | Sterimol/B3: 6.32034 | |||
| Sterimol/B4: 7.74544 | Sterimol/L: 21.2577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.81 | Positive charged surface: 571.611 | Negative charged surface: 261.199 | Volume: 463.25 | |||
| Hydrophobic surface: 741.21 | Hydrophilic surface: 91.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.