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| SMILES: | OC1(C#Cc2ccccc2)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C29H31NO/c1-3-13-26-28(25-18-11-6-12-19-25)30-27(24-16-9-5-10-17-24)22(2)29(26,31)21-20-23-14-7-4-8-15-23/h4-12,14-19,22,26-28,30-31H,3,13H2,1-2H3/p+1/t22-,26-,27-,28+,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.8675 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.581 g/mol | logS: -7.34885 | SlogP: 5.07221 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129252 | Sterimol/B1: 2.25134 | Sterimol/B2: 2.92895 | Sterimol/B3: 5.48822 | |||
| Sterimol/B4: 11.746 | Sterimol/L: 16.2945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.263 | Positive charged surface: 440.066 | Negative charged surface: 288.196 | Volume: 446.5 | |||
| Hydrophobic surface: 651.535 | Hydrophilic surface: 76.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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