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| SMILES: | O=C(Nc1ccccc1-c1ccccc1)NC1CC2[NH+](C(C1)CCC2)Cc1ccccc1 |
| InChI: | InChI=1/C28H31N3O/c32-28(30-27-17-8-7-16-26(27)22-12-5-2-6-13-22)29-23-18-24-14-9-15-25(19-23)31(24)20-21-10-3-1-4-11-21/h1-8,10-13,16-17,23-25H,9,14-15,18-20H2,(H2,29,30,32)/p+1/t23-,24-,25+ |
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Potential Energy Epot(MMFF94)=60.8161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.584 g/mol | logS: -6.8025 | SlogP: 4.9101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0691287 | Sterimol/B1: 3.61605 | Sterimol/B2: 3.7138 | Sterimol/B3: 4.46404 | |||
| Sterimol/B4: 8.45352 | Sterimol/L: 19.1105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.647 | Positive charged surface: 484.769 | Negative charged surface: 267.786 | Volume: 447.875 | |||
| Hydrophobic surface: 703.616 | Hydrophilic surface: 50.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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