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| SMILES: | O=C(NC1CCCCC1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc2c(nc1)cccc2)c1ccc cc1 |
| InChI: | InChI=1/C31H30N6O2/c38-29(21-36-28-18-10-9-17-27(28)34-35-36)37(25-19-23-13-7-8-16-26(23)32-20-25)30(22-11-3-1-4-12-22)31(39)33-24-14-5-2-6-15-24/h1,3-4,7-13,16-20,24,30H,2,5-6,14-15,21H2,(H,33,39)/t30-/m0/s1 |
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Potential Energy Epot(MMFF94)=161.813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.621 g/mol | logS: -6.94126 | SlogP: 5.5648 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124721 | Sterimol/B1: 2.33169 | Sterimol/B2: 4.10525 | Sterimol/B3: 4.69321 | |||
| Sterimol/B4: 12.9037 | Sterimol/L: 17.6202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.229 | Positive charged surface: 491.501 | Negative charged surface: 306.169 | Volume: 497.375 | |||
| Hydrophobic surface: 692.038 | Hydrophilic surface: 108.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.