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| SMILES: | n1c2c(cc(N)cc2)c(NCCCCCCCCNc2c3cc(N)ccc3nc3c2cccc3)c2c1cccc2 |
| InChI: | InChI=1/C34H36N6/c35-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)39-31)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-18-16-24(36)22-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20,35-36H2,(H,37,39)(H,38,40) |
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Potential Energy Epot(MMFF94)=232.344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.704 g/mol | logS: -8.92186 | SlogP: 8.1184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0146563 | Sterimol/B1: 2.68414 | Sterimol/B2: 2.70083 | Sterimol/B3: 3.71247 | |||
| Sterimol/B4: 10.4745 | Sterimol/L: 23.8239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 924.133 | Positive charged surface: 614.66 | Negative charged surface: 291.813 | Volume: 538.75 | |||
| Hydrophobic surface: 714.827 | Hydrophilic surface: 209.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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