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| SMILES: | [NH2+]1C(CC(=CC1CC(C)=C)C(N)(CC(C)=C)CC(C)=C)CC(C)=C |
| InChI: | InChI=1/C22H36N2/c1-15(2)9-20-11-19(12-21(24-20)10-16(3)4)22(23,13-17(5)6)14-18(7)8/h11,20-21,24H,1,3,5,7,9-10,12-14,23H2,2,4,6,8H3/p+1/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.8254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.552 g/mol | logS: -3.65862 | SlogP: 4.1794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.258428 | Sterimol/B1: 2.48259 | Sterimol/B2: 3.95682 | Sterimol/B3: 6.48321 | |||
| Sterimol/B4: 7.65807 | Sterimol/L: 14.4649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.304 | Positive charged surface: 434.102 | Negative charged surface: 206.203 | Volume: 394.75 | |||
| Hydrophobic surface: 492.155 | Hydrophilic surface: 148.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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