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| SMILES: | O=C(NC1CC2[NH+](C(C1)CCC2)C)c1c2nc[nH]c2ccc1 |
| InChI: | InChI=1/C17H22N4O/c1-21-12-4-2-5-13(21)9-11(8-12)20-17(22)14-6-3-7-15-16(14)19-10-18-15/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,18,19)(H,20,22)/p+1/t11-,12+,13- |
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Potential Energy Epot(MMFF94)=46.8915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.398 g/mol | logS: -3.13074 | SlogP: 0.8909 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771134 | Sterimol/B1: 2.96098 | Sterimol/B2: 3.29929 | Sterimol/B3: 4.37615 | |||
| Sterimol/B4: 6.42032 | Sterimol/L: 15.4593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.71 | Positive charged surface: 418.984 | Negative charged surface: 127.725 | Volume: 299.5 | |||
| Hydrophobic surface: 428.936 | Hydrophilic surface: 117.774 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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