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| SMILES: | O=C(NCCCn1ccnc1)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C15H21N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h5,7,9-13H,1-4,6,8H2,(H,17,19)(H,20,21)/p-1/t10-,11+,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.7653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.343 g/mol | logS: -2.0227 | SlogP: 0.068 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0695003 | Sterimol/B1: 2.71511 | Sterimol/B2: 3.65702 | Sterimol/B3: 4.72634 | |||
| Sterimol/B4: 5.7537 | Sterimol/L: 16.1207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.566 | Positive charged surface: 376.064 | Negative charged surface: 159.501 | Volume: 279.75 | |||
| Hydrophobic surface: 383.655 | Hydrophilic surface: 151.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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