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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1C)Cc1ccccc1C |
| InChI: | InChI=1/C25H30N2O2/c1-17-9-3-5-11-19(17)16-27-23-14-8-6-12-20(23)21(24(27)25(28)29)15-26-22-13-7-4-10-18(22)2/h3,5-6,8-9,11-12,14,18,22,26H,4,7,10,13,15-16H2,1-2H3,(H,28,29)/t18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.6245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.527 g/mol | logS: -5.34634 | SlogP: 5.89732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131182 | Sterimol/B1: 4.31148 | Sterimol/B2: 4.45403 | Sterimol/B3: 5.97431 | |||
| Sterimol/B4: 5.99167 | Sterimol/L: 16.5323 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.448 | Positive charged surface: 421.169 | Negative charged surface: 220.134 | Volume: 398.5 | |||
| Hydrophobic surface: 543.603 | Hydrophilic surface: 102.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.