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| SMILES: | O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1=CC(=O)Nc2c1cccc2)CCC |
| InChI: | InChI=1/C24H23N5O4/c1-2-12-28(23(32)17-13-19(30)26-18-11-7-6-10-16(17)18)20-21(25)29(24(33)27-22(20)31)14-15-8-4-3-5-9-15/h3-11,13H,2,12,14,25H2,1H3,(H,26,30)(H,27,31,33) |
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Potential Energy Epot(MMFF94)=87.9275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.479 g/mol | logS: -5.41643 | SlogP: 2.4069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155021 | Sterimol/B1: 2.17798 | Sterimol/B2: 3.15225 | Sterimol/B3: 7.18245 | |||
| Sterimol/B4: 7.42672 | Sterimol/L: 17.2139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.49 | Positive charged surface: 385.207 | Negative charged surface: 290.283 | Volume: 408 | |||
| Hydrophobic surface: 434.075 | Hydrophilic surface: 241.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.