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| SMILES: | O=C(NC1C2CC[NH+](C1)CC2)NC(C)(C)c1cc(ccc1)C(C)=C |
| InChI: | InChI=1/C20H29N3O/c1-14(2)16-6-5-7-17(12-16)20(3,4)22-19(24)21-18-13-23-10-8-15(18)9-11-23/h5-7,12,15,18H,1,8-11,13H2,2-4H3,(H2,21,22,24)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.48 g/mol | logS: -4.10479 | SlogP: 2.2426 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0897428 | Sterimol/B1: 3.02432 | Sterimol/B2: 3.27763 | Sterimol/B3: 4.6928 | |||
| Sterimol/B4: 7.82045 | Sterimol/L: 16.4402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.781 | Positive charged surface: 467.976 | Negative charged surface: 154.805 | Volume: 356.5 | |||
| Hydrophobic surface: 487.931 | Hydrophilic surface: 134.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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