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| SMILES: | O=C1N2C(CC(NC(=O)c3ccccc3)C2)C(=O)NC2C1N(CC2)C(=O)C1CCN(CC1) C(=O)C |
| InChI: | InChI=1/C25H31N5O5/c1-15(31)28-10-7-17(8-11-28)24(34)29-12-9-19-21(29)25(35)30-14-18(13-20(30)23(33)27-19)26-22(32)16-5-3-2-4-6-16/h2-6,17-21H,7-14H2,1H3,(H,26,32)(H,27,33)/t18-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=189.174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.553 g/mol | logS: -3.0696 | SlogP: -0.2563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479137 | Sterimol/B1: 2.14997 | Sterimol/B2: 2.43553 | Sterimol/B3: 5.37395 | |||
| Sterimol/B4: 9.99781 | Sterimol/L: 20.5177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.087 | Positive charged surface: 515.609 | Negative charged surface: 238.477 | Volume: 443.125 | |||
| Hydrophobic surface: 591.878 | Hydrophilic surface: 162.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.