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| SMILES: | O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCCN(CC)c1cc(ccc1)C |
| InChI: | InChI=1/C22H28N4O2/c1-4-26(18-8-5-7-16(2)13-18)12-6-11-23-22(28)17-9-10-20-19(14-17)24-21(27)15-25(20)3/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H,23,28)(H,24,27) |
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Potential Energy Epot(MMFF94)=145.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.492 g/mol | logS: -4.534 | SlogP: 3.02972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490156 | Sterimol/B1: 2.21376 | Sterimol/B2: 2.54608 | Sterimol/B3: 5.22496 | |||
| Sterimol/B4: 7.56744 | Sterimol/L: 20.5703 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.761 | Positive charged surface: 476.174 | Negative charged surface: 216.587 | Volume: 383.875 | |||
| Hydrophobic surface: 533.756 | Hydrophilic surface: 159.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: no related molecules available.