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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NC(C(=O)N)C)c1ccc[n+](c1)Cc1ccccc1 |
| InChI: | InChI=1/C25H26N4O3/c1-18(23(26)30)27-25(32)22(15-19-9-4-2-5-10-19)28-24(31)21-13-8-14-29(17-21)16-20-11-6-3-7-12-20/h2-14,17-18,22H,15-16H2,1H3,(H3-,26,27,28,30,31,32)/p+1/t18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.07 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.516 g/mol | logS: -4.5181 | SlogP: 1.61987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109718 | Sterimol/B1: 2.3273 | Sterimol/B2: 3.94457 | Sterimol/B3: 6.38785 | |||
| Sterimol/B4: 10.3721 | Sterimol/L: 19.621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.649 | Positive charged surface: 455.299 | Negative charged surface: 295.35 | Volume: 425.625 | |||
| Hydrophobic surface: 545.314 | Hydrophilic surface: 205.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.