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| SMILES: | O=C(NC1CCCCC1)C1CC2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C(C)C |
| InChI: | InChI=1/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/p+1/t18-,21-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.6053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.583 g/mol | logS: -3.94097 | SlogP: 3.30947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318748 | Sterimol/B1: 2.38303 | Sterimol/B2: 4.59892 | Sterimol/B3: 4.88405 | |||
| Sterimol/B4: 7.4798 | Sterimol/L: 20.0975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.086 | Positive charged surface: 540.25 | Negative charged surface: 158.547 | Volume: 423.125 | |||
| Hydrophobic surface: 588.474 | Hydrophilic surface: 114.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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