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| SMILES: | O=C(NCc1ccccc1)C(NC(=O)C)CCCCN(Cc1ccccc1)C(=O)NC |
| InChI: | InChI=1/C24H32N4O3/c1-19(29)27-22(23(30)26-17-20-11-5-3-6-12-20)15-9-10-16-28(24(31)25-2)18-21-13-7-4-8-14-21/h3-8,11-14,22H,9-10,15-18H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.545 g/mol | logS: -3.99195 | SlogP: 3.3522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831661 | Sterimol/B1: 2.19103 | Sterimol/B2: 3.35185 | Sterimol/B3: 5.63065 | |||
| Sterimol/B4: 11.2847 | Sterimol/L: 19.2572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.018 | Positive charged surface: 532.023 | Negative charged surface: 252.996 | Volume: 436.5 | |||
| Hydrophobic surface: 671.899 | Hydrophilic surface: 113.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.