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| SMILES: | O=C1NC(=NC(=C1CCCNc1ccc(cc1)CC[NH3+])c1ccccc1)N |
| InChI: | InChI=1/C21H25N5O/c22-13-12-15-8-10-17(11-9-15)24-14-4-7-18-19(16-5-2-1-3-6-16)25-21(23)26-20(18)27/h1-3,5-6,8-11,24H,4,7,12-14,22H2,(H3,23,25,26,27)/p+1 |
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Potential Energy Epot(MMFF94)=19.2577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.473 g/mol | logS: -4.06659 | SlogP: 1.51887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440878 | Sterimol/B1: 2.5522 | Sterimol/B2: 3.62803 | Sterimol/B3: 3.64238 | |||
| Sterimol/B4: 9.04937 | Sterimol/L: 20.3637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.041 | Positive charged surface: 495.668 | Negative charged surface: 196.372 | Volume: 371.75 | |||
| Hydrophobic surface: 437.926 | Hydrophilic surface: 254.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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