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| SMILES: | O=C1N=C2C(C=C1C(=O)NCCC[NH+]1CC(CCC1)C)=C(NC=C2)C |
| InChI: | InChI=1/C19H26N4O2/c1-13-5-3-9-23(12-13)10-4-7-21-18(24)16-11-15-14(2)20-8-6-17(15)22-19(16)25/h6,8,11,13,20H,3-5,7,9-10,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.0723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.451 g/mol | logS: -3.04865 | SlogP: 0.106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0169339 | Sterimol/B1: 2.15437 | Sterimol/B2: 3.18625 | Sterimol/B3: 3.33164 | |||
| Sterimol/B4: 6.80482 | Sterimol/L: 20.4826 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.032 | Positive charged surface: 457.603 | Negative charged surface: 182.429 | Volume: 345.75 | |||
| Hydrophobic surface: 476.361 | Hydrophilic surface: 163.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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