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| SMILES: | O(CC)c1cc(NC(=O)C2CCCN(C2)c2ncccn2)ccc1 |
| InChI: | InChI=1/C18H22N4O2/c1-2-24-16-8-3-7-15(12-16)21-17(23)14-6-4-11-22(13-14)18-19-9-5-10-20-18/h3,5,7-10,12,14H,2,4,6,11,13H2,1H3,(H,21,23)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.6821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.4 g/mol | logS: -3.49977 | SlogP: 2.7304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534393 | Sterimol/B1: 2.39237 | Sterimol/B2: 4.43375 | Sterimol/B3: 5.52692 | |||
| Sterimol/B4: 6.31948 | Sterimol/L: 18.8416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.865 | Positive charged surface: 457.528 | Negative charged surface: 156.337 | Volume: 319.375 | |||
| Hydrophobic surface: 520.557 | Hydrophilic surface: 93.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.