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MMsINC code: MMs03044624

Type: Ionized
Formula: C₂₁H₂₉ClN₂O+2

SMILES:

Clc1cc(C([NH+]2CCC[NH2+]CC2)c2ccccc2C)c(OCC)cc1

InChI:

InChI=1/C21H27ClN2O/c1-3-25-20-10-9-17(22)15-19(20)21(18-8-5-4-7-16(18)2)24-13-6-11-23-12-14-24/h4-5,7-10,15,21,23H,3,6,11-14H2,1-2H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.004 kcal/mol

Physical Properties
Molecular Weight: 360.929 g/mol	logS: -4.6788	SlogP: 2.08402	Reactive groups: 0

Topological Properties
Globularity: 0.453025	Sterimol/B1: 2.23561	Sterimol/B2: 2.38016	Sterimol/B3: 8.52585
Sterimol/B4: 10.9337	Sterimol/L: 11.4632

Surface and Volume Properties
Accessible surface: 611.229	Positive charged surface: 399.342	Negative charged surface: 211.886	Volume: 374.625
Hydrophobic surface: 533.913	Hydrophilic surface: 77.316

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

search links for this molecule:

Parent related molecule:

MMs03044623
PUBCHEM-ZINC03692790