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| SMILES: | O=C1Nc2c(C=C1CN(C(=O)C1CCCCC1)Cc1ccccc1)cccc2C |
| InChI: | InChI=1/C25H28N2O2/c1-18-9-8-14-21-15-22(24(28)26-23(18)21)17-27(16-19-10-4-2-5-11-19)25(29)20-12-6-3-7-13-20/h2,4-5,8-11,14-15,20H,3,6-7,12-13,16-17H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=82.0597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.511 g/mol | logS: -6.07425 | SlogP: 5.20602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0953993 | Sterimol/B1: 3.63107 | Sterimol/B2: 3.63479 | Sterimol/B3: 4.10847 | |||
| Sterimol/B4: 8.81235 | Sterimol/L: 16.1067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.402 | Positive charged surface: 417.94 | Negative charged surface: 236.462 | Volume: 392.75 | |||
| Hydrophobic surface: 585.191 | Hydrophilic surface: 69.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.