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| SMILES: | o1c2ncnc(NCCCN(CC)c3ccccc3)c2c(C(O)=O)c1C |
| InChI: | InChI=1/C19H22N4O3/c1-3-23(14-8-5-4-6-9-14)11-7-10-20-17-16-15(19(24)25)13(2)26-18(16)22-12-21-17/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,24,25)(H,20,21,22) |
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Potential Energy Epot(MMFF94)=54.592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.41 g/mol | logS: -5.13881 | SlogP: 3.55792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119472 | Sterimol/B1: 2.51457 | Sterimol/B2: 3.48297 | Sterimol/B3: 6.34895 | |||
| Sterimol/B4: 6.80684 | Sterimol/L: 17.006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.95 | Positive charged surface: 406.453 | Negative charged surface: 228.076 | Volume: 341.75 | |||
| Hydrophobic surface: 419.786 | Hydrophilic surface: 219.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
