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| SMILES: | O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H26N4O2/c1-2-14-28-22-13-6-5-11-19(22)20-15-26-29(25(31)24(20)28)16-23(30)27-21-12-7-9-17-8-3-4-10-18(17)21/h3-6,8,10-11,13,15,21H,2,7,9,12,14,16H2,1H3,(H,27,30)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.509 g/mol | logS: -5.4938 | SlogP: 4.39667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558671 | Sterimol/B1: 1.969 | Sterimol/B2: 2.44028 | Sterimol/B3: 5.14564 | |||
| Sterimol/B4: 9.37021 | Sterimol/L: 18.3289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.08 | Positive charged surface: 453.746 | Negative charged surface: 242.773 | Volume: 404.375 | |||
| Hydrophobic surface: 583.844 | Hydrophilic surface: 118.236 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.