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| SMILES: | O=C(NC1CCCCC1)N1CCn2c(ccc2)C1c1ccccc1 |
| InChI: | InChI=1/C20H25N3O/c24-20(21-17-10-5-2-6-11-17)23-15-14-22-13-7-12-18(22)19(23)16-8-3-1-4-9-16/h1,3-4,7-9,12-13,17,19H,2,5-6,10-11,14-15H2,(H,21,24)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.6611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.44 g/mol | logS: -3.14427 | SlogP: 4.2973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156348 | Sterimol/B1: 2.51375 | Sterimol/B2: 4.11761 | Sterimol/B3: 4.45209 | |||
| Sterimol/B4: 8.61741 | Sterimol/L: 14.5774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.67 | Positive charged surface: 395.26 | Negative charged surface: 183.41 | Volume: 328.625 | |||
| Hydrophobic surface: 526.01 | Hydrophilic surface: 52.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.