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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CCc1ccccc1)CCC[NH3+] |
| InChI: | InChI=1/C25H30N4O2/c26-16-6-11-23(29-24(30)22(27)15-12-18-7-2-1-3-8-18)25(31)28-21-14-13-19-9-4-5-10-20(19)17-21/h1-5,7-10,13-14,17,22-23H,6,11-12,15-16,26-27H2,(H,28,31)(H,29,30)/p+2/t22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.557 g/mol | logS: -5.40604 | SlogP: 1.52847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778257 | Sterimol/B1: 2.55974 | Sterimol/B2: 3.57753 | Sterimol/B3: 3.80002 | |||
| Sterimol/B4: 14.5585 | Sterimol/L: 16.6211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.557 | Positive charged surface: 531.069 | Negative charged surface: 254.55 | Volume: 435.75 | |||
| Hydrophobic surface: 596.865 | Hydrophilic surface: 200.692 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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