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| SMILES: | Clc1cc(Cl)ccc1C([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1)C |
| InChI: | InChI=1/C20H21Cl2N3O2/c1-12(15-9-6-13(21)10-17(15)22)23-11-19(26)25-18-5-3-2-4-16(18)20(27)24-14-7-8-14/h2-6,9-10,12,14,23H,7-8,11H2,1H3,(H,24,27)(H,25,26)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.0675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.321 g/mol | logS: -5.59172 | SlogP: 3.2442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0344761 | Sterimol/B1: 2.56085 | Sterimol/B2: 2.83327 | Sterimol/B3: 5.15147 | |||
| Sterimol/B4: 8.94059 | Sterimol/L: 20.2448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.214 | Positive charged surface: 365.942 | Negative charged surface: 318.272 | Volume: 378.25 | |||
| Hydrophobic surface: 549.343 | Hydrophilic surface: 134.871 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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