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| SMILES: | O=C(Nc1cc(ccc1)C=1NCCN=1)c1cc2cc(ccc2cc1)C(=O)Nc1cc(ccc1)C=1 NCCN=1 |
| InChI: | InChI=1/C30H26N6O2/c37-29(35-25-5-1-3-20(17-25)27-31-11-12-32-27)22-9-7-19-8-10-23(16-24(19)15-22)30(38)36-26-6-2-4-21(18-26)28-33-13-14-34-28/h1-10,15-18H,11-14H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38) |
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Potential Energy Epot(MMFF94)=162.996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.578 g/mol | logS: -7.98222 | SlogP: 4.044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0107415 | Sterimol/B1: 2.097 | Sterimol/B2: 4.22724 | Sterimol/B3: 5.06792 | |||
| Sterimol/B4: 7.75986 | Sterimol/L: 21.8727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.499 | Positive charged surface: 550.628 | Negative charged surface: 278.773 | Volume: 480.75 | |||
| Hydrophobic surface: 655.917 | Hydrophilic surface: 184.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.