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| SMILES: | O=C(NC(C)c1ccccc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCC(CC1)C |
| InChI: | InChI=1/C27H35N3O2/c1-19-14-16-30(17-15-19)25-13-12-23(29-26(31)22-10-6-7-11-22)18-24(25)27(32)28-20(2)21-8-4-3-5-9-21/h3-5,8-9,12-13,18-20,22H,6-7,10-11,14-17H2,1-2H3,(H,28,32)(H,29,31)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=149.945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -6.36429 | SlogP: 5.6381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688752 | Sterimol/B1: 2.37271 | Sterimol/B2: 3.82407 | Sterimol/B3: 3.88087 | |||
| Sterimol/B4: 12.8257 | Sterimol/L: 18.151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.209 | Positive charged surface: 553.451 | Negative charged surface: 224.757 | Volume: 448.875 | |||
| Hydrophobic surface: 675.953 | Hydrophilic surface: 102.256 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.