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| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCCCC1C |
| InChI: | InChI=1/C22H29N3O2/c1-18-9-5-6-14-24(18)16-8-13-23-21(26)17-25-15-7-12-20(25)22(27)19-10-3-2-4-11-19/h2-4,7,10-12,15,18H,5-6,8-9,13-14,16-17H2,1H3,(H,23,26)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.1915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.501 g/mol | logS: -3.27704 | SlogP: 1.9491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0462564 | Sterimol/B1: 2.90209 | Sterimol/B2: 3.44244 | Sterimol/B3: 4.20412 | |||
| Sterimol/B4: 8.69189 | Sterimol/L: 18.0534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.558 | Positive charged surface: 469.428 | Negative charged surface: 222.13 | Volume: 385.5 | |||
| Hydrophobic surface: 586.834 | Hydrophilic surface: 104.724 | |||||
| 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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