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| SMILES: | O1CCN(CC1)c1nc2c(cc(NC(=O)CCC(=O)NCCCN(CC)c3cc(ccc3)C)cc2)c( c1)C |
| InChI: | InChI=1/C30H39N5O3/c1-4-34(25-8-5-7-22(2)19-25)14-6-13-31-29(36)11-12-30(37)32-24-9-10-27-26(21-24)23(3)20-28(33-27)35-15-17-38-18-16-35/h5,7-10,19-21H,4,6,11-18H2,1-3H3,(H,31,36)(H,32,37) |
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Potential Energy Epot(MMFF94)=160.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.674 g/mol | logS: -5.84064 | SlogP: 4.43974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0355052 | Sterimol/B1: 2.4786 | Sterimol/B2: 4.65026 | Sterimol/B3: 6.04333 | |||
| Sterimol/B4: 7.84419 | Sterimol/L: 27.0648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 922.08 | Positive charged surface: 667.688 | Negative charged surface: 248.985 | Volume: 521.875 | |||
| Hydrophobic surface: 757.215 | Hydrophilic surface: 164.865 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.