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| SMILES: | O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C28H26N2O2/c31-27(29-24-15-7-10-18-8-1-3-11-20(18)24)25-22-13-5-6-14-23(22)28(32)30-17-16-19-9-2-4-12-21(19)26(25)30/h1-6,8-9,11-14,24-26H,7,10,15-17H2,(H,29,31)/t24-,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=208.761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.528 g/mol | logS: -6.27655 | SlogP: 4.90814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234028 | Sterimol/B1: 3.53992 | Sterimol/B2: 4.622 | Sterimol/B3: 5.41316 | |||
| Sterimol/B4: 7.87413 | Sterimol/L: 13.4469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.824 | Positive charged surface: 384.167 | Negative charged surface: 218.657 | Volume: 406.5 | |||
| Hydrophobic surface: 552.975 | Hydrophilic surface: 49.849 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.