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| SMILES: | O=C1Nc2c(cc(cc2)C)C(C1N1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C21H24N2O/c1-15-10-11-18-17(14-15)19(16-8-4-2-5-9-16)20(21(24)22-18)23-12-6-3-7-13-23/h2,4-5,8-11,14,19-20H,3,6-7,12-13H2,1H3,(H,22,24)/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.783 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.436 g/mol | logS: -4.53926 | SlogP: 3.93352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.226307 | Sterimol/B1: 2.27035 | Sterimol/B2: 4.23398 | Sterimol/B3: 5.66625 | |||
| Sterimol/B4: 6.59379 | Sterimol/L: 14.7737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.556 | Positive charged surface: 372.648 | Negative charged surface: 176.909 | Volume: 325.625 | |||
| Hydrophobic surface: 502.818 | Hydrophilic surface: 46.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
