MMsINC Database Search


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MMsINC code: MMs02125785

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

Oc1cc2c([nH]c(C)c2CCN)cc1

InChI:

InChI=1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5035 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.35261	SlogP: 1.68309	Reactive groups: 0

Topological Properties
Globularity: 0.065309	Sterimol/B1: 2.31251	Sterimol/B2: 2.70613	Sterimol/B3: 2.83685
Sterimol/B4: 6.61561	Sterimol/L: 11.5399

Surface and Volume Properties
Accessible surface: 408.35	Positive charged surface: 277.145	Negative charged surface: 126.209	Volume: 194.625
Hydrophobic surface: 261.618	Hydrophilic surface: 146.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02125786
LOPAC-ZINC02572146