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| SMILES: | O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C |
| InChI: | InChI=1/C20H21N3O2/c1-14-4-2-5-16(10-14)23-13-22-18-11-15(7-8-19(18)23)20(24)21-12-17-6-3-9-25-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3,(H,21,24)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.8744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.407 g/mol | logS: -4.83752 | SlogP: 3.24272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380229 | Sterimol/B1: 2.28452 | Sterimol/B2: 3.2406 | Sterimol/B3: 5.29598 | |||
| Sterimol/B4: 6.27407 | Sterimol/L: 19.3238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.408 | Positive charged surface: 411.95 | Negative charged surface: 212.458 | Volume: 329.125 | |||
| Hydrophobic surface: 543.951 | Hydrophilic surface: 80.457 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.