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| SMILES: | O=C(Nc1cc(C(=O)NCc2ccccc2)c(N2CCCCC2)cc1)c1ccccc1C |
| InChI: | InChI=1/C27H29N3O2/c1-20-10-6-7-13-23(20)27(32)29-22-14-15-25(30-16-8-3-9-17-30)24(18-22)26(31)28-19-21-11-4-2-5-12-21/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3,(H,28,31)(H,29,32) |
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Potential Energy Epot(MMFF94)=164.49 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.548 g/mol | logS: -6.42438 | SlogP: 5.43402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0719539 | Sterimol/B1: 2.7492 | Sterimol/B2: 5.08977 | Sterimol/B3: 6.25877 | |||
| Sterimol/B4: 8.08203 | Sterimol/L: 18.0721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.749 | Positive charged surface: 487.208 | Negative charged surface: 255.542 | Volume: 431.25 | |||
| Hydrophobic surface: 679.943 | Hydrophilic surface: 62.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.