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| SMILES: | O(C)c1ccc(cc1)C([NH+](Cc1ccccc1)Cc1ccccc1)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C28H32N2O2/c1-32-26-18-16-24(17-19-26)27(28(31)29-25-14-8-9-15-25)30(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23/h2-7,10-13,16-19,25,27H,8-9,14-15,20-21H2,1H3,(H,29,31)/p+1/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.584 g/mol | logS: -5.94661 | SlogP: 4.7087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18531 | Sterimol/B1: 2.52093 | Sterimol/B2: 4.52077 | Sterimol/B3: 4.53486 | |||
| Sterimol/B4: 13.7707 | Sterimol/L: 16.5626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.451 | Positive charged surface: 508.031 | Negative charged surface: 220.42 | Volume: 456 | |||
| Hydrophobic surface: 696.693 | Hydrophilic surface: 31.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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