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MMsINC code: MMs01864178

Type: Neutral
Formula: C₂₁H₂₉ClN₂

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)CCNCCCN(C)C

InChI:

InChI=1/C21H29ClN2/c1-24(2)16-6-14-23-15-13-20(17-18-7-4-3-5-8-18)19-9-11-21(22)12-10-19/h3-5,7-12,20,23H,6,13-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7245 kcal/mol

Physical Properties
Molecular Weight: 344.93 g/mol	logS: -4.23995	SlogP: 4.59767	Reactive groups: 0

Topological Properties
Globularity: 0.0523329	Sterimol/B1: 3.24716	Sterimol/B2: 3.43309	Sterimol/B3: 3.94465
Sterimol/B4: 8.58093	Sterimol/L: 19.4055

Surface and Volume Properties
Accessible surface: 663.248	Positive charged surface: 467.568	Negative charged surface: 195.68	Volume: 369.375
Hydrophobic surface: 641.174	Hydrophilic surface: 22.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01864179
IBS-ZINC02437748