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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)C)Cc1ccccc1)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C23H25N3O4/c1-15(27)24-20(12-16-6-3-2-4-7-16)22-25-19-13-17(23(28)29)9-10-21(19)26(22)14-18-8-5-11-30-18/h2-4,6-7,9-10,13,18,20H,5,8,11-12,14H2,1H3,(H,24,27)(H,28,29)/p-1/t18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.8858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -4.43814 | SlogP: 2.36057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157046 | Sterimol/B1: 2.19541 | Sterimol/B2: 2.55899 | Sterimol/B3: 6.40489 | |||
| Sterimol/B4: 10.0755 | Sterimol/L: 17.5844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.43 | Positive charged surface: 394.099 | Negative charged surface: 271.33 | Volume: 391.875 | |||
| Hydrophobic surface: 523.111 | Hydrophilic surface: 142.319 | |||||
| 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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