MMsINC Database Search


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MMsINC code: MMs00083081

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cc(cc2)CC

InChI:

InChI=1/C15H14N2O/c1-2-10-3-8-14-13(9-10)17-15(18-14)11-4-6-12(16)7-5-11/h3-9H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.11 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.41057	SlogP: 3.63937	Reactive groups: 0

Topological Properties
Globularity: 0.0160385	Sterimol/B1: 2.08057	Sterimol/B2: 2.96202	Sterimol/B3: 3.47132
Sterimol/B4: 5.41739	Sterimol/L: 16.446

Surface and Volume Properties
Accessible surface: 482.666	Positive charged surface: 303.856	Negative charged surface: 178.81	Volume: 239.375
Hydrophobic surface: 358.34	Hydrophilic surface: 124.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.