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MMsINC code: MMs00581951

Type: Ionized
Formula: C₁₇H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(n(CCc2c3c([nH]c2)cccc3)c1C)C

InChI:

InChI=1/C17H18N2O2/c1-11-9-15(17(20)21)12(2)19(11)8-7-13-10-18-16-6-4-3-5-14(13)16/h3-6,9-10,18H,7-8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.958 kcal/mol

Physical Properties
Molecular Weight: 281.335 g/mol	logS: -2.69801	SlogP: 2.45881	Reactive groups: 0

Topological Properties
Globularity: 0.0275358	Sterimol/B1: 2.42314	Sterimol/B2: 2.5518	Sterimol/B3: 3.08032
Sterimol/B4: 7.39381	Sterimol/L: 15.886

Surface and Volume Properties
Accessible surface: 511.495	Positive charged surface: 280.298	Negative charged surface: 227.283	Volume: 281.25
Hydrophobic surface: 366.973	Hydrophilic surface: 144.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00581950
CHEMBLOCK-ZINC06667811