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| SMILES: | O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)NC(CCc1ccccc1)C)c1cc ccc1C |
| InChI: | InChI=1/C34H35N3O2/c1-25-12-9-10-17-29(25)30(22-33(38)36-26(2)19-20-27-13-5-3-6-14-27)31-23-35-34-32(18-11-21-37(31)34)39-24-28-15-7-4-8-16-28/h3-18,21,23,26,30H,19-20,22,24H2,1-2H3,(H,36,38)/t26-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=132.447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.673 g/mol | logS: -7.1872 | SlogP: 7.15939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0964039 | Sterimol/B1: 2.51599 | Sterimol/B2: 5.16156 | Sterimol/B3: 5.92317 | |||
| Sterimol/B4: 10.9 | Sterimol/L: 23.8426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 904.905 | Positive charged surface: 547.32 | Negative charged surface: 357.586 | Volume: 533.5 | |||
| Hydrophobic surface: 840.998 | Hydrophilic surface: 63.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.