MMsINC Database Search


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MMsINC code: MMs01454161

Type: Tautomer
Formula: C₂₂H₂₀ClN

SMILES:

Clc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C22H20ClN/c23-21-12-10-19(11-13-21)22(18-7-2-1-3-8-18)24-15-14-17-6-4-5-9-20(17)16-24/h1-13,22H,14-16H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0749 kcal/mol

Physical Properties
Molecular Weight: 333.862 g/mol	logS: -5.71029	SlogP: 5.84957	Reactive groups: 0

Topological Properties
Globularity: 0.159366	Sterimol/B1: 2.21813	Sterimol/B2: 3.39783	Sterimol/B3: 4.28932
Sterimol/B4: 10.3675	Sterimol/L: 13.9104

Surface and Volume Properties
Accessible surface: 579.411	Positive charged surface: 310.157	Negative charged surface: 269.254	Volume: 334.375
Hydrophobic surface: 578.032	Hydrophilic surface: 1.3789999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01454160
ENAMINE-ZINC03456240