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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)C(NC(=O)CCC)Cc1ccccc1 |
| InChI: | InChI=1/C24H29N3O3/c1-4-8-22(28)25-20(13-17-9-6-5-7-10-17)23-26-19-14-18(24(29)30)11-12-21(19)27(23)15-16(2)3/h5-7,9-12,14,16,20H,4,8,13,15H2,1-3H3,(H,25,28)(H,29,30)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.506 g/mol | logS: -5.19086 | SlogP: 3.61777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178031 | Sterimol/B1: 2.53612 | Sterimol/B2: 2.7174 | Sterimol/B3: 6.11518 | |||
| Sterimol/B4: 9.54082 | Sterimol/L: 16.7073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.538 | Positive charged surface: 423.737 | Negative charged surface: 273.801 | Volume: 411 | |||
| Hydrophobic surface: 509.624 | Hydrophilic surface: 187.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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