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| SMILES: | O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NC1CCCCC1)CC |
| InChI: | InChI=1/C24H29N3O/c1-2-21(25-19-13-7-4-8-14-19)23-26-22-16-10-9-15-20(22)24(28)27(23)17-18-11-5-3-6-12-18/h3,5-6,9-12,15-16,19,21,25H,2,4,7-8,13-14,17H2,1H3/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.6232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.516 g/mol | logS: -5.62042 | SlogP: 5.3399 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.462429 | Sterimol/B1: 2.52205 | Sterimol/B2: 3.43626 | Sterimol/B3: 8.25233 | |||
| Sterimol/B4: 8.68044 | Sterimol/L: 13.9836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.104 | Positive charged surface: 399.3 | Negative charged surface: 219.805 | Volume: 390.625 | |||
| Hydrophobic surface: 553.562 | Hydrophilic surface: 65.542 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
