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| SMILES: | O=C1N2C(CC(NC(=O)c3ccccc3)C2)C(=O)NC2C1N(CC2)C(=O)C(O)c1cccc c1 |
| InChI: | InChI=1/C25H26N4O5/c30-21(15-7-3-1-4-8-15)25(34)28-12-11-18-20(28)24(33)29-14-17(13-19(29)23(32)27-18)26-22(31)16-9-5-2-6-10-16/h1-10,17-21,30H,11-14H2,(H,26,31)(H,27,32)/t17-,18-,19+,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=223.832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.506 g/mol | logS: -4.25216 | SlogP: 0.3143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0712568 | Sterimol/B1: 2.45719 | Sterimol/B2: 3.01957 | Sterimol/B3: 6.61443 | |||
| Sterimol/B4: 8.94325 | Sterimol/L: 19.2223 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.907 | Positive charged surface: 440.373 | Negative charged surface: 278.534 | Volume: 421.75 | |||
| Hydrophobic surface: 544.072 | Hydrophilic surface: 174.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.