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PUBCHEM-ZINC05525426 |
MMsINC code: MMs03297354 |
Type: Neutral Formula: C18H21N3O2
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Potential Energy Epot(MMFF94)=113.357 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 311.385 g/mol | logS: -3.93822 | SlogP: 2.4798 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.0419347 | Sterimol/B1: 2.38897 | Sterimol/B2: 3.19974 | Sterimol/B3: 4.96529 | |||
Sterimol/B4: 6.5895 | Sterimol/L: 17.4403 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 569.14 | Positive charged surface: 398.708 | Negative charged surface: 160.303 | Volume: 306.125 | |||
Hydrophobic surface: 476.345 | Hydrophilic surface: 92.795 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 2 | 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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