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| SMILES: | O=C(NC1CCCN(C1)C)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1 |
| InChI: | InChI=1/C26H26N4O/c1-30-14-4-7-22(17-30)29-26(31)18-8-10-21(11-9-18)28-24-12-13-27-25-16-20-6-3-2-5-19(20)15-23(24)25/h2-3,5-6,8-13,15-16,22H,4,7,14,17H2,1H3,(H,27,28)(H,29,31)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.521 g/mol | logS: -6.06802 | SlogP: 4.9556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333356 | Sterimol/B1: 2.37663 | Sterimol/B2: 4.3153 | Sterimol/B3: 5.09714 | |||
| Sterimol/B4: 6.03248 | Sterimol/L: 22.5615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.157 | Positive charged surface: 479.553 | Negative charged surface: 219.068 | Volume: 410.25 | |||
| Hydrophobic surface: 644.637 | Hydrophilic surface: 69.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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