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| SMILES: | O=C(NC1C=C2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1)N(CC)CC |
| InChI: | InChI=1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/p+1/t14-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.463 g/mol | logS: -2.93218 | SlogP: 1.42427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359342 | Sterimol/B1: 2.44739 | Sterimol/B2: 4.05983 | Sterimol/B3: 4.78663 | |||
| Sterimol/B4: 6.98418 | Sterimol/L: 17.0658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.063 | Positive charged surface: 447.035 | Negative charged surface: 159.569 | Volume: 352.125 | |||
| Hydrophobic surface: 454.905 | Hydrophilic surface: 157.158 | |||||
| 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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