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| SMILES: | OC1CC2=CCC3C4CCC(/C(=N\NC(=O)Cc5c6c([nH]c5)cccc6)/C)C4(CCC3C 2(CC1)C)C |
| InChI: | InChI=1/C31H41N3O2/c1-19(33-34-29(36)16-20-18-32-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-30(21,2)27(24)13-15-31(25,26)3/h4-8,18,22,24-27,32,35H,9-17H2,1-3H3,(H,34,36)/b33-19+/t22-,24+,25+,26+,27+,30-,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=213.848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.688 g/mol | logS: -7.66679 | SlogP: 6.14237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778363 | Sterimol/B1: 2.41201 | Sterimol/B2: 2.94148 | Sterimol/B3: 6.56746 | |||
| Sterimol/B4: 7.18155 | Sterimol/L: 21.2732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.574 | Positive charged surface: 527.657 | Negative charged surface: 242.534 | Volume: 491.875 | |||
| Hydrophobic surface: 609.036 | Hydrophilic surface: 164.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.