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| SMILES: | O=C(NC(CC(C)C)C(=O)NC)C(NC(=O)N(CC)c1ccccc1)Cc1ccccc1 |
| InChI: | InChI=1/C25H34N4O3/c1-5-29(20-14-10-7-11-15-20)25(32)28-22(17-19-12-8-6-9-13-19)24(31)27-21(16-18(2)3)23(30)26-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.572 g/mol | logS: -5.38334 | SlogP: 3.11067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185591 | Sterimol/B1: 2.42238 | Sterimol/B2: 5.05026 | Sterimol/B3: 5.39238 | |||
| Sterimol/B4: 10.0331 | Sterimol/L: 17.7324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.945 | Positive charged surface: 518.567 | Negative charged surface: 236.378 | Volume: 448.625 | |||
| Hydrophobic surface: 624.43 | Hydrophilic surface: 130.515 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.