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| SMILES: | O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCC(C)C1C)C1CCCCC1 |
| InChI: | InChI=1/C27H35N3O2/c1-17-10-9-14-22(18(17)2)28-26(31)21-16-30(19-11-5-4-6-12-19)27(32)25-24(21)20-13-7-8-15-23(20)29(25)3/h7-8,13,15-19,22H,4-6,9-12,14H2,1-3H3,(H,28,31)/t17-,18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -5.99825 | SlogP: 5.6078 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0984526 | Sterimol/B1: 2.73815 | Sterimol/B2: 5.32644 | Sterimol/B3: 7.92803 | |||
| Sterimol/B4: 8.22048 | Sterimol/L: 15.3855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.278 | Positive charged surface: 501.575 | Negative charged surface: 205.264 | Volume: 440.5 | |||
| Hydrophobic surface: 631.83 | Hydrophilic surface: 80.448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.