MMsINC Database Search


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MMsINC code: MMs00408668

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

OC(=O)CCCc1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C15H14N2O2/c18-15(19)7-3-6-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9657 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.62884	SlogP: 3.12337	Reactive groups: 0

Topological Properties
Globularity: 0.0281278	Sterimol/B1: 2.63211	Sterimol/B2: 3.82402	Sterimol/B3: 3.84455
Sterimol/B4: 4.31435	Sterimol/L: 16.9631

Surface and Volume Properties
Accessible surface: 502.135	Positive charged surface: 301.944	Negative charged surface: 189.119	Volume: 243.625
Hydrophobic surface: 358.9	Hydrophilic surface: 143.235

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00408669
ASINEX-ZINC04944083