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| SMILES: | n1c2c(cc3c(c2)cccc3)c(NC2CCCN(C2)CC)cc1 |
| InChI: | InChI=1/C20H23N3/c1-2-23-11-5-8-17(14-23)22-19-9-10-21-20-13-16-7-4-3-6-15(16)12-18(19)20/h3-4,6-7,9-10,12-13,17H,2,5,8,11,14H2,1H3,(H,21,22)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.3352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.425 g/mol | logS: -4.42524 | SlogP: 4.2842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0472023 | Sterimol/B1: 2.24663 | Sterimol/B2: 3.81515 | Sterimol/B3: 4.85892 | |||
| Sterimol/B4: 6.86192 | Sterimol/L: 17.5262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.085 | Positive charged surface: 397.911 | Negative charged surface: 163.663 | Volume: 318.125 | |||
| Hydrophobic surface: 526.734 | Hydrophilic surface: 52.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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