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| SMILES: | O=C(Nc1ccccc1CC)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O3/c1-2-11-6-3-4-7-12(11)18-14(19)10-13(15(20)21)17-9-5-8-16/h3-4,6-7,13,17H,2,5,8-10,16H2,1H3,(H,18,19)(H,20,21)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.375 g/mol | logS: -2.01216 | SlogP: -2.10853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589185 | Sterimol/B1: 3.16078 | Sterimol/B2: 3.35209 | Sterimol/B3: 5.05398 | |||
| Sterimol/B4: 6.8725 | Sterimol/L: 14.8707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.395 | Positive charged surface: 401.373 | Negative charged surface: 174.022 | Volume: 298.375 | |||
| Hydrophobic surface: 361.415 | Hydrophilic surface: 213.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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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