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| SMILES: | O=C(NC1CCCc2c1cccc2)C(NC(=O)N)C |
| InChI: | InChI=1/C14H19N3O2/c1-9(16-14(15)19)13(18)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,17,18)(H3,15,16,19)/t9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.9053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 261.325 g/mol | logS: -2.87886 | SlogP: 1.33247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0605604 | Sterimol/B1: 2.48022 | Sterimol/B2: 2.53987 | Sterimol/B3: 3.78112 | |||
| Sterimol/B4: 7.37632 | Sterimol/L: 14.2434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.499 | Positive charged surface: 331.333 | Negative charged surface: 166.166 | Volume: 256.25 | |||
| Hydrophobic surface: 327.867 | Hydrophilic surface: 169.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.