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| SMILES: | O=C(Nc1cc(ccc1)C)CC([NH2+]CCC[NH2+]C)C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O3/c1-11-5-3-6-12(9-11)18-14(19)10-13(15(20)21)17-8-4-7-16-2/h3,5-6,9,13,16-17H,4,7-8,10H2,1-2H3,(H,18,19)(H,20,21)/p+1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.6839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.375 g/mol | logS: -1.88597 | SlogP: -2.41118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0213142 | Sterimol/B1: 2.82413 | Sterimol/B2: 2.98167 | Sterimol/B3: 4.66644 | |||
| Sterimol/B4: 6.5513 | Sterimol/L: 18.9556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.033 | Positive charged surface: 424.649 | Negative charged surface: 173.384 | Volume: 299.375 | |||
| Hydrophobic surface: 411.134 | Hydrophilic surface: 186.899 | |||||
| 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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