MMsINC Database Search


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MMsINC code: MMs00596804

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1CCCc2nc(c3[nH]c4c(c3c12)cccc4)C

InChI:

InChI=1/C16H14N2O/c1-9-16-14(10-5-2-3-6-11(10)18-16)15-12(17-9)7-4-8-13(15)19/h2-3,5-6,18H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0288 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.3021	SlogP: 3.54349	Reactive groups: 0

Topological Properties
Globularity: 0.0295588	Sterimol/B1: 2.00454	Sterimol/B2: 2.86276	Sterimol/B3: 3.00467
Sterimol/B4: 8.64347	Sterimol/L: 13.0526

Surface and Volume Properties
Accessible surface: 453.814	Positive charged surface: 280.974	Negative charged surface: 160.871	Volume: 242.5
Hydrophobic surface: 406.753	Hydrophilic surface: 47.061

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.