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| SMILES: | O=C(NCC(=O)N)C(NC(=O)C([NH3+])CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C17H26N4O3/c1-11(2)8-13(18)16(23)21-14(17(24)20-10-15(19)22)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)/p+1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.5441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.428 g/mol | logS: -3.27 | SlogP: -1.02803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0999713 | Sterimol/B1: 2.07392 | Sterimol/B2: 3.11585 | Sterimol/B3: 4.34066 | |||
| Sterimol/B4: 10.8049 | Sterimol/L: 15.9185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.542 | Positive charged surface: 437.151 | Negative charged surface: 188.391 | Volume: 341.5 | |||
| Hydrophobic surface: 366.704 | Hydrophilic surface: 258.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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