MMsINC Database Search


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MMsINC code: MMs02819909

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)CCc1cccnc1

InChI:

InChI=1/C14H14N2O/c17-14(16-13-6-2-1-3-7-13)9-8-12-5-4-10-15-11-12/h1-7,10-11H,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7095 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.04012	SlogP: 2.65287	Reactive groups: 0

Topological Properties
Globularity: 0.0400528	Sterimol/B1: 3.17573	Sterimol/B2: 3.20332	Sterimol/B3: 3.46585
Sterimol/B4: 4.18666	Sterimol/L: 16.3795

Surface and Volume Properties
Accessible surface: 466.621	Positive charged surface: 304.39	Negative charged surface: 162.232	Volume: 230.875
Hydrophobic surface: 407.852	Hydrophilic surface: 58.769

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.