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| SMILES: | O=C(NC(C)C)C1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1 |
| InChI: | InChI=1/C19H25N3O/c1-11(2)21-19(23)13-7-15-14-5-4-6-16-18(14)12(9-20-16)8-17(15)22(3)10-13/h4-6,9,11,13,15,17,20H,7-8,10H2,1-3H3,(H,21,23)/p+1/t13-,15+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.0183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.437 g/mol | logS: -2.57582 | SlogP: 1.23537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127634 | Sterimol/B1: 2.60974 | Sterimol/B2: 4.81477 | Sterimol/B3: 5.60337 | |||
| Sterimol/B4: 5.96417 | Sterimol/L: 14.7479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.817 | Positive charged surface: 412.037 | Negative charged surface: 144.252 | Volume: 324.375 | |||
| Hydrophobic surface: 423.364 | Hydrophilic surface: 137.453 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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