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| SMILES: | O=C(NC(C1CCCCC1)c1ccccc1)C([NH2+]CCC)C |
| InChI: | InChI=1/C19H30N2O/c1-3-14-20-15(2)19(22)21-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-18,20H,3,5,8-9,12-14H2,1-2H3,(H,21,22)/p+1/t15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.3335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.47 g/mol | logS: -4.30412 | SlogP: 2.8816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944854 | Sterimol/B1: 3.14351 | Sterimol/B2: 4.54635 | Sterimol/B3: 5.8858 | |||
| Sterimol/B4: 6.74361 | Sterimol/L: 16.4712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.251 | Positive charged surface: 450 | Negative charged surface: 168.251 | Volume: 337.5 | |||
| Hydrophobic surface: 532.81 | Hydrophilic surface: 85.441 | |||||
| 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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