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| SMILES: | Oc1c2cc(ccc2ncc1NC(=O)NCC1[NH+](CCC1)CC)C |
| InChI: | InChI=1/C18H24N4O2/c1-3-22-8-4-5-13(22)10-20-18(24)21-16-11-19-15-7-6-12(2)9-14(15)17(16)23/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.2085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.424 g/mol | logS: -2.88179 | SlogP: 1.43752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460477 | Sterimol/B1: 2.45612 | Sterimol/B2: 3.48635 | Sterimol/B3: 4.58173 | |||
| Sterimol/B4: 5.11217 | Sterimol/L: 19.4595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.765 | Positive charged surface: 445.493 | Negative charged surface: 152.994 | Volume: 332.625 | |||
| Hydrophobic surface: 453.681 | Hydrophilic surface: 150.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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