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| SMILES: | O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)C1CCCCC1)Cc1ccccc1 |
| InChI: | InChI=1/C27H35N3O3/c1-33-25-15-9-8-14-24(25)29-16-18-30(19-17-29)27(32)23(20-21-10-4-2-5-11-21)28-26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22-23H,3,6-7,12-13,16-20H2,1H3,(H,28,31)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=182.573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.595 g/mol | logS: -5.43455 | SlogP: 3.65157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878415 | Sterimol/B1: 4.05975 | Sterimol/B2: 4.56072 | Sterimol/B3: 4.80214 | |||
| Sterimol/B4: 6.88367 | Sterimol/L: 18.7764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.433 | Positive charged surface: 551.596 | Negative charged surface: 195.837 | Volume: 450.875 | |||
| Hydrophobic surface: 688.027 | Hydrophilic surface: 59.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.