MMsINC Database Search


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MMsINC code: MMs02690947

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)CC#N

InChI:

InChI=1/C12H14N2O/c1-9(2)10-3-5-11(6-4-10)14-12(15)7-8-13/h3-6,9H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6123 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.35062	SlogP: 2.66218	Reactive groups: 0

Topological Properties
Globularity: 0.067421	Sterimol/B1: 2.49566	Sterimol/B2: 3.6086	Sterimol/B3: 4.01541
Sterimol/B4: 4.55016	Sterimol/L: 14.6076

Surface and Volume Properties
Accessible surface: 440.07	Positive charged surface: 277.817	Negative charged surface: 162.253	Volume: 211.75
Hydrophobic surface: 277.74	Hydrophilic surface: 162.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.