MMsINC Database Search


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MMsINC code: MMs00448692

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C1N2CCCc3c2c(-c2[nH]c4c(c12)cccc4)ccc3

InChI:

InChI=1/C18H14N2O/c21-18-15-12-7-1-2-9-14(12)19-16(15)13-8-3-5-11-6-4-10-20(18)17(11)13/h1-3,5,7-9,19H,4,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3668 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.6741	SlogP: 3.74127	Reactive groups: 0

Topological Properties
Globularity: 0.0164286	Sterimol/B1: 2.73277	Sterimol/B2: 3.05983	Sterimol/B3: 3.31458
Sterimol/B4: 6.68236	Sterimol/L: 14.2141

Surface and Volume Properties
Accessible surface: 475.871	Positive charged surface: 280.135	Negative charged surface: 189.892	Volume: 261.125
Hydrophobic surface: 418.578	Hydrophilic surface: 57.293

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.