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| SMILES: | O1C2C(OCC2[NH2+]Cc2c3c([nH]c2)cccc3)C(Nc2nc(ccn2)-c2ccc(N(C) C)cc2)C1 |
| InChI: | InChI=1/C27H30N6O2/c1-33(2)19-9-7-17(8-10-19)21-11-12-28-27(31-21)32-24-16-35-25-23(15-34-26(24)25)30-14-18-13-29-22-6-4-3-5-20(18)22/h3-13,23-26,29-30H,14-16H2,1-2H3,(H,28,31,32)/p+1/t23-,24-,25+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.585 g/mol | logS: -5.39184 | SlogP: 2.6676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186009 | Sterimol/B1: 2.65218 | Sterimol/B2: 3.03729 | Sterimol/B3: 4.52358 | |||
| Sterimol/B4: 8.07657 | Sterimol/L: 25.9797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.998 | Positive charged surface: 602.234 | Negative charged surface: 205.564 | Volume: 466.25 | |||
| Hydrophobic surface: 676.537 | Hydrophilic surface: 140.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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