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MMsINC code: MMs00912521

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H21ClN2O2/c1-23(2)17-7-9-18(10-8-17)24-19(12-14-21(25)26)11-13-20(24)15-3-5-16(22)6-4-15/h3-11,13H,12,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.394 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.66856	SlogP: 4.88087	Reactive groups: 0

Topological Properties
Globularity: 0.146944	Sterimol/B1: 2.25695	Sterimol/B2: 5.10469	Sterimol/B3: 5.9302
Sterimol/B4: 9.67011	Sterimol/L: 13.5591

Surface and Volume Properties
Accessible surface: 627.003	Positive charged surface: 380.66	Negative charged surface: 246.343	Volume: 356
Hydrophobic surface: 523.737	Hydrophilic surface: 103.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00912522
CHEMDIV-ZINC03634713