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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)Cc1ccccc1 |
| InChI: | InChI=1/C25H30N2O2/c1-17-9-8-13-22(18(17)2)26-15-21-20-12-6-7-14-23(20)27(24(21)25(28)29)16-19-10-4-3-5-11-19/h3-7,10-12,14,17-18,22,26H,8-9,13,15-16H2,1-2H3,(H,28,29)/t17-,18+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.6174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.527 g/mol | logS: -5.38764 | SlogP: 5.8349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515477 | Sterimol/B1: 3.12664 | Sterimol/B2: 3.92338 | Sterimol/B3: 5.65465 | |||
| Sterimol/B4: 5.70801 | Sterimol/L: 18.0714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.809 | Positive charged surface: 431.352 | Negative charged surface: 219.467 | Volume: 404.25 | |||
| Hydrophobic surface: 535.402 | Hydrophilic surface: 120.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.