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| SMILES: | O=C(Nc1ccccc1)C(NC(=O)C([NH2+]CCCC)C(C)C)CC(C)C |
| InChI: | InChI=1/C21H35N3O2/c1-6-7-13-22-19(16(4)5)21(26)24-18(14-15(2)3)20(25)23-17-11-9-8-10-12-17/h8-12,15-16,18-19,22H,6-7,13-14H2,1-5H3,(H,23,25)(H,24,26)/p+1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.7178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.538 g/mol | logS: -4.83646 | SlogP: 2.5441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0749941 | Sterimol/B1: 3.61556 | Sterimol/B2: 4.02071 | Sterimol/B3: 4.69758 | |||
| Sterimol/B4: 8.0599 | Sterimol/L: 19.7757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.581 | Positive charged surface: 500.661 | Negative charged surface: 216.92 | Volume: 401.5 | |||
| Hydrophobic surface: 569.012 | Hydrophilic surface: 148.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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