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MMsINC code: MMs01415553

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cn(nc1-c1ccc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12-8-9-15(13(2)10-12)17-16(18(21)22)11-20(19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1999 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -5.11166	SlogP: 2.51964	Reactive groups: 0

Topological Properties
Globularity: 0.0776979	Sterimol/B1: 2.96751	Sterimol/B2: 3.6995	Sterimol/B3: 4.73807
Sterimol/B4: 7.0956	Sterimol/L: 15.9081

Surface and Volume Properties
Accessible surface: 535.433	Positive charged surface: 273.7	Negative charged surface: 261.733	Volume: 288
Hydrophobic surface: 430.972	Hydrophilic surface: 104.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01415552
ENAMINE-ZINC03394069