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MMsINC code: MMs00730350

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)CN1CCCCC1

InChI:

InChI=1/C21H25ClN2O2/c1-2-26-20-11-8-17(14-19(20)22)21(25)23-18-9-6-16(7-10-18)15-24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9367 kcal/mol

Physical Properties
Molecular Weight: 372.896 g/mol	logS: -5.09235	SlogP: 5.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0403835	Sterimol/B1: 3.65393	Sterimol/B2: 4.07547	Sterimol/B3: 4.62347
Sterimol/B4: 5.02158	Sterimol/L: 21.7815

Surface and Volume Properties
Accessible surface: 666.245	Positive charged surface: 433.75	Negative charged surface: 232.495	Volume: 364
Hydrophobic surface: 595.403	Hydrophilic surface: 70.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00730351
CHEMBRIDGE-ZINC02871572