MMsINC Database Search


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MMsINC code: MMs00454983

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(c2c(cccc2)C(Nc2ccccc2)=C1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6232 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.76555	SlogP: 3.116	Reactive groups: 0

Topological Properties
Globularity: 0.116166	Sterimol/B1: 3.44144	Sterimol/B2: 3.81375	Sterimol/B3: 4.08185
Sterimol/B4: 5.81522	Sterimol/L: 13.3575

Surface and Volume Properties
Accessible surface: 462.884	Positive charged surface: 287.243	Negative charged surface: 175.641	Volume: 247.625
Hydrophobic surface: 402.347	Hydrophilic surface: 60.537

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.