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| SMILES: | O=C(NC1CC2[NH+](C(C1)CCC2)CC=C)Nc1cc(cc(c1)C)C |
| InChI: | InChI=1/C20H29N3O/c1-4-8-23-18-6-5-7-19(23)13-17(12-18)22-20(24)21-16-10-14(2)9-15(3)11-16/h4,9-11,17-19H,1,5-8,12-13H2,2-3H3,(H2,21,22,24)/p+1/t17-,18-,19+ |
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Potential Energy Epot(MMFF94)=19.4722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.48 g/mol | logS: -4.05229 | SlogP: 2.57934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0691697 | Sterimol/B1: 2.46784 | Sterimol/B2: 4.09319 | Sterimol/B3: 4.45492 | |||
| Sterimol/B4: 7.0208 | Sterimol/L: 17.9329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.046 | Positive charged surface: 446.69 | Negative charged surface: 185.356 | Volume: 355 | |||
| Hydrophobic surface: 517.869 | Hydrophilic surface: 114.177 | |||||
| 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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