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| SMILES: | O=C1N2C(C3CC(CN(C3)CC(O)Cn3c4CCCCc4c4c3cccc4)C2)=CC=C1 |
| InChI: | InChI=1/C26H31N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.2508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.553 g/mol | logS: -3.97782 | SlogP: 3.38134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135199 | Sterimol/B1: 3.11387 | Sterimol/B2: 3.55051 | Sterimol/B3: 5.26998 | |||
| Sterimol/B4: 8.80816 | Sterimol/L: 14.9584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.066 | Positive charged surface: 480.065 | Negative charged surface: 184.135 | Volume: 417 | |||
| Hydrophobic surface: 618.64 | Hydrophilic surface: 51.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
