MMsINC Database Search


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MMsINC code: MMs03203994

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1cc2c3c(ccc2cc1)c(cc1[nH]c(nc13)C)C

InChI:

InChI=1/C17H14N2O/c1-9-7-15-17(19-10(2)18-15)16-13(9)6-4-11-3-5-12(20)8-14(11)16/h3-8,20H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1871 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.6646	SlogP: 4.19174	Reactive groups: 0

Topological Properties
Globularity: 0.0151317	Sterimol/B1: 1.969	Sterimol/B2: 2.07618	Sterimol/B3: 2.59984
Sterimol/B4: 9.39414	Sterimol/L: 12.1524

Surface and Volume Properties
Accessible surface: 476.813	Positive charged surface: 275.415	Negative charged surface: 179.592	Volume: 254.625
Hydrophobic surface: 391.776	Hydrophilic surface: 85.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.