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| SMILES: | O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2cc(ccc2)C)C1=O |
| InChI: | InChI=1/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-22,24H,5,7,9-13,15-17H2,1-3H3/p+1/t21-,22-,24-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.594 g/mol | logS: -4.92306 | SlogP: 3.15822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637048 | Sterimol/B1: 2.08259 | Sterimol/B2: 4.40229 | Sterimol/B3: 4.99669 | |||
| Sterimol/B4: 6.1561 | Sterimol/L: 20.7017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.42 | Positive charged surface: 531.492 | Negative charged surface: 172.928 | Volume: 429.5 | |||
| Hydrophobic surface: 617.461 | Hydrophilic surface: 86.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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