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| SMILES: | O=C(Nc1ccccc1)C(NC(=O)C([NH2+]CC)C(C)C)CC(C)C |
| InChI: | InChI=1/C19H31N3O2/c1-6-20-17(14(4)5)19(24)22-16(12-13(2)3)18(23)21-15-10-8-7-9-11-15/h7-11,13-14,16-17,20H,6,12H2,1-5H3,(H,21,23)(H,22,24)/p+1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.6572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.484 g/mol | logS: -4.11947 | SlogP: 1.7639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0836917 | Sterimol/B1: 3.04148 | Sterimol/B2: 4.20958 | Sterimol/B3: 5.4533 | |||
| Sterimol/B4: 6.89588 | Sterimol/L: 17.6649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.679 | Positive charged surface: 446.039 | Negative charged surface: 211.64 | Volume: 367.625 | |||
| Hydrophobic surface: 504.354 | Hydrophilic surface: 153.325 | |||||
| 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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