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| SMILES: | Oc1ccccc1C[NH+](CC(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C28H32N2O2/c31-26-19-11-10-16-24(26)20-30(25-17-8-3-9-18-25)21-27(32)29-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25,28,31H,3,8-9,17-18,20-21H2,(H,29,32)/p+1 |
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Potential Energy Epot(MMFF94)=70.301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.584 g/mol | logS: -6.0495 | SlogP: 4.3775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145059 | Sterimol/B1: 2.54709 | Sterimol/B2: 4.12941 | Sterimol/B3: 5.20948 | |||
| Sterimol/B4: 9.97317 | Sterimol/L: 15.6215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.655 | Positive charged surface: 490.008 | Negative charged surface: 264.647 | Volume: 454 | |||
| Hydrophobic surface: 712.679 | Hydrophilic surface: 41.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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