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| SMILES: | O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)CC1(CCCC1)CC(=O)[ O-] |
| InChI: | InChI=1/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/p-1/t18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.6232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.52 g/mol | logS: -5.96064 | SlogP: 1.9262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641177 | Sterimol/B1: 3.14096 | Sterimol/B2: 4.40668 | Sterimol/B3: 4.97082 | |||
| Sterimol/B4: 7.689 | Sterimol/L: 19.3534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.003 | Positive charged surface: 483.737 | Negative charged surface: 234.266 | Volume: 421.5 | |||
| Hydrophobic surface: 507.368 | Hydrophilic surface: 210.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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