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| SMILES: | O=C(Nc1c2CCCc2nc2c1cccc2)CNC(C)C |
| InChI: | InChI=1/C17H21N3O/c1-11(2)18-10-16(21)20-17-12-6-3-4-8-14(12)19-15-9-5-7-13(15)17/h3-4,6,8,11,18H,5,7,9-10H2,1-2H3,(H,19,20,21) |
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Potential Energy Epot(MMFF94)=91.1138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.375 g/mol | logS: -3.17046 | SlogP: 2.65994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558087 | Sterimol/B1: 2.98825 | Sterimol/B2: 3.64643 | Sterimol/B3: 4.81094 | |||
| Sterimol/B4: 7.16713 | Sterimol/L: 14.8772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.059 | Positive charged surface: 373.617 | Negative charged surface: 171.983 | Volume: 291.25 | |||
| Hydrophobic surface: 435.979 | Hydrophilic surface: 113.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
