MMsINC Database Search


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MMsINC code: MMs02707966

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1cc([nH]c1C)C)C

InChI:

InChI=1/C16H16N2O/c1-10-8-12(11(2)17-10)9-14-13-6-4-5-7-15(13)18(3)16(14)19/h4-9,17H,1-3H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6999 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.95669	SlogP: 3.14854	Reactive groups: 0

Topological Properties
Globularity: 0.0492894	Sterimol/B1: 2.35259	Sterimol/B2: 3.09305	Sterimol/B3: 4.058
Sterimol/B4: 6.78796	Sterimol/L: 14.3226

Surface and Volume Properties
Accessible surface: 488.082	Positive charged surface: 317.926	Negative charged surface: 170.155	Volume: 258.125
Hydrophobic surface: 430.412	Hydrophilic surface: 57.67

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.