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MMsINC code: MMs01444271

Type: Ionized
Formula: C₂₁H₂₈ClN₂O₂+

SMILES:

Clc1ccccc1COCC(O)CNC1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C21H27ClN2O2/c22-21-9-5-4-8-18(21)15-26-16-20(25)12-23-19-10-11-24(14-19)13-17-6-2-1-3-7-17/h1-9,19-20,23,25H,10-16H2/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3304 kcal/mol

Physical Properties
Molecular Weight: 375.92 g/mol	logS: -3.79178	SlogP: 2.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0244013	Sterimol/B1: 2.51074	Sterimol/B2: 4.41974	Sterimol/B3: 4.61223
Sterimol/B4: 4.70987	Sterimol/L: 22.9137

Surface and Volume Properties
Accessible surface: 702.07	Positive charged surface: 457.728	Negative charged surface: 244.343	Volume: 379.375
Hydrophobic surface: 623.352	Hydrophilic surface: 78.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01444270
ENAMINE-ZINC03441364