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| SMILES: | O=C(N1CC(N(CC1)C(=O)NC(C)C)C)C(N)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H29N5O2/c1-13(2)23-20(27)25-9-8-24(12-14(25)3)19(26)17(21)10-15-11-22-18-7-5-4-6-16(15)18/h4-7,11,13-14,17,22H,8-10,12,21H2,1-3H3,(H,23,27)/t14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.7111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.485 g/mol | logS: -2.50602 | SlogP: 1.68837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534622 | Sterimol/B1: 2.5898 | Sterimol/B2: 3.2655 | Sterimol/B3: 3.58804 | |||
| Sterimol/B4: 9.22097 | Sterimol/L: 15.9376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.767 | Positive charged surface: 452.183 | Negative charged surface: 192.605 | Volume: 369.25 | |||
| Hydrophobic surface: 451.183 | Hydrophilic surface: 198.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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
