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| SMILES: | OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H31N3O3/c1-15-12-13-19(14-17(15)3)28-24(30)27-22-10-6-5-9-20(22)25(28,31)23(29)26-21-11-7-8-16(2)18(21)4/h5-6,9-10,12-14,16,18,21,31H,7-8,11H2,1-4H3,(H,26,29)(H,27,30)/t16-,18-,21-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -6.43042 | SlogP: 4.75304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137391 | Sterimol/B1: 3.41084 | Sterimol/B2: 4.00252 | Sterimol/B3: 4.15129 | |||
| Sterimol/B4: 10.054 | Sterimol/L: 14.4971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.242 | Positive charged surface: 418.859 | Negative charged surface: 232.383 | Volume: 416.5 | |||
| Hydrophobic surface: 514.375 | Hydrophilic surface: 136.867 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.