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| SMILES: | O=C(NCC([NH+](C)C)c1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C |
| InChI: | InChI=1/C24H29N3O/c1-16-9-11-21-19(13-16)20-14-18(10-12-22(20)26-21)24(28)25-15-23(27(2)3)17-7-5-4-6-8-17/h4-8,10,12,14,16,23,26H,9,11,13,15H2,1-3H3,(H,25,28)/p+1/t16-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.0683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.524 g/mol | logS: -5.06634 | SlogP: 3.00374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805349 | Sterimol/B1: 2.52976 | Sterimol/B2: 3.89485 | Sterimol/B3: 5.12983 | |||
| Sterimol/B4: 7.51167 | Sterimol/L: 18.7595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.337 | Positive charged surface: 513.252 | Negative charged surface: 151.103 | Volume: 399.25 | |||
| Hydrophobic surface: 538.282 | Hydrophilic surface: 131.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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