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| SMILES: | O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C27H26N4O/c32-26(16-8-11-20-18-28-22-13-5-4-12-21(20)22)29-25(17-19-9-2-1-3-10-19)27-30-23-14-6-7-15-24(23)31-27/h1-7,9-10,12-15,18,25,28H,8,11,16-17H2,(H,29,32)(H,30,31)/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.9845 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.532 g/mol | logS: -5.81486 | SlogP: 5.56254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583224 | Sterimol/B1: 2.55403 | Sterimol/B2: 3.42118 | Sterimol/B3: 3.73613 | |||
| Sterimol/B4: 13.3607 | Sterimol/L: 16.5465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.564 | Positive charged surface: 448.167 | Negative charged surface: 305.82 | Volume: 426.25 | |||
| Hydrophobic surface: 654.099 | Hydrophilic surface: 104.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.