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| SMILES: | O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C21H26N4O2/c1-13-7-6-9-17(14(13)2)23-19(26)12-25-21(27)20-16(11-22-25)15-8-4-5-10-18(15)24(20)3/h4-5,8,10-11,13-14,17H,6-7,9,12H2,1-3H3,(H,23,26)/t13-,14-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=97.6973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.465 g/mol | logS: -4.48419 | SlogP: 3.2681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592351 | Sterimol/B1: 3.10207 | Sterimol/B2: 3.30111 | Sterimol/B3: 4.91529 | |||
| Sterimol/B4: 5.78944 | Sterimol/L: 19.0639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.606 | Positive charged surface: 434.787 | Negative charged surface: 195.388 | Volume: 363.375 | |||
| Hydrophobic surface: 493.284 | Hydrophilic surface: 143.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.