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| SMILES: | O=C(NCc1ccccc1)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1 |
| InChI: | InChI=1/C27H29N3O2/c1-2-20-10-12-22(13-11-20)26(31)29-23-14-15-25(30-16-6-7-17-30)24(18-23)27(32)28-19-21-8-4-3-5-9-21/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,28,32)(H,29,31) |
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Potential Energy Epot(MMFF94)=165.11 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.548 g/mol | logS: -6.73783 | SlogP: 5.29787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545967 | Sterimol/B1: 2.75433 | Sterimol/B2: 4.39995 | Sterimol/B3: 4.50094 | |||
| Sterimol/B4: 9.45971 | Sterimol/L: 19.333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.664 | Positive charged surface: 502.459 | Negative charged surface: 267.205 | Volume: 433.5 | |||
| Hydrophobic surface: 664.075 | Hydrophilic surface: 105.589 | |||||
| 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.