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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)Nc2ccccc2)ccc1N1CCCCC1 |
| InChI: | InChI=1/C24H30N4O3/c29-23(25-17-20-10-7-15-31-20)21-16-19(11-12-22(21)28-13-5-2-6-14-28)27-24(30)26-18-8-3-1-4-9-18/h1,3-4,8-9,11-12,16,20H,2,5-7,10,13-15,17H2,(H,25,29)(H2,26,27,30)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -4.77476 | SlogP: 4.2297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645265 | Sterimol/B1: 3.0212 | Sterimol/B2: 4.46885 | Sterimol/B3: 4.82824 | |||
| Sterimol/B4: 9.77714 | Sterimol/L: 18.3852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.886 | Positive charged surface: 539.811 | Negative charged surface: 199.075 | Volume: 417.875 | |||
| Hydrophobic surface: 637.807 | Hydrophilic surface: 101.079 | |||||
| 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.