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| SMILES: | Clc1cc2[nH]c(nc2cc1)Nc1nc(cc(n1)NC1CCC[NH+](C1)CC)C |
| InChI: | InChI=1/C19H24ClN7/c1-3-27-8-4-5-14(11-27)22-17-9-12(2)21-18(25-17)26-19-23-15-7-6-13(20)10-16(15)24-19/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H3,21,22,23,24,25,26)/p+1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.49507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.911 g/mol | logS: -5.43973 | SlogP: 2.53742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318454 | Sterimol/B1: 2.18842 | Sterimol/B2: 3.82806 | Sterimol/B3: 5.25315 | |||
| Sterimol/B4: 5.81722 | Sterimol/L: 21.6251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.43 | Positive charged surface: 452.211 | Negative charged surface: 227.219 | Volume: 370.75 | |||
| Hydrophobic surface: 515.008 | Hydrophilic surface: 164.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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