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| SMILES: | O=C([O-])C(Nc1nc(nc(c1)C)Cc1ccccc1)CC(C)C |
| InChI: | InChI=1/C18H23N3O2/c1-12(2)9-15(18(22)23)20-16-10-13(3)19-17(21-16)11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,22,23)(H,19,20,21)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.4903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.393 g/mol | logS: -4.15931 | SlogP: 1.95229 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113874 | Sterimol/B1: 2.04986 | Sterimol/B2: 4.02506 | Sterimol/B3: 5.1575 | |||
| Sterimol/B4: 8.56029 | Sterimol/L: 16.2851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.476 | Positive charged surface: 381.461 | Negative charged surface: 226.015 | Volume: 317.75 | |||
| Hydrophobic surface: 458.787 | Hydrophilic surface: 148.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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