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| SMILES: | O=C(N1CCn2c(ccc2)C1c1ccccc1)CN(C(C)C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C25H34N4O2/c1-19(2)29(25(31)26-21-12-7-4-8-13-21)18-23(30)28-17-16-27-15-9-14-22(27)24(28)20-10-5-3-6-11-20/h3,5-6,9-11,14-15,19,21,24H,4,7-8,12-13,16-18H2,1-2H3,(H,26,31)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.7295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.573 g/mol | logS: -3.86527 | SlogP: 4.5343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123674 | Sterimol/B1: 2.59406 | Sterimol/B2: 4.24287 | Sterimol/B3: 6.57769 | |||
| Sterimol/B4: 7.68739 | Sterimol/L: 18.3374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.189 | Positive charged surface: 501.912 | Negative charged surface: 202.276 | Volume: 432 | |||
| Hydrophobic surface: 617.911 | Hydrophilic surface: 86.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.