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| SMILES: | O=C1Nc2c(C=C1C[NH+](C(C(C)C)c1nnnn1C(CC)(C)C)CCCO)cc(cc2)C |
| InChI: | InChI=1/C24H36N6O2/c1-7-24(5,6)30-22(26-27-28-30)21(16(2)3)29(11-8-12-31)15-19-14-18-13-17(4)9-10-20(18)25-23(19)32/h9-10,13-14,16,21,31H,7-8,11-12,15H2,1-6H3,(H,25,32)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.5797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.6 g/mol | logS: -3.92989 | SlogP: 2.53372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.307978 | Sterimol/B1: 2.2307 | Sterimol/B2: 3.00009 | Sterimol/B3: 7.02 | |||
| Sterimol/B4: 11.3154 | Sterimol/L: 15.2984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.741 | Positive charged surface: 466.698 | Negative charged surface: 208.968 | Volume: 459.25 | |||
| Hydrophobic surface: 528.452 | Hydrophilic surface: 180.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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