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MMsINC code: MMs01444270

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₂

SMILES:

Clc1ccccc1COCC(O)CNC1CCN(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/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.048 kcal/mol

Physical Properties
Molecular Weight: 374.912 g/mol	logS: -3.81617	SlogP: 3.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0306878	Sterimol/B1: 2.15557	Sterimol/B2: 3.60273	Sterimol/B3: 5.18702
Sterimol/B4: 5.383	Sterimol/L: 22.2289

Surface and Volume Properties
Accessible surface: 696.658	Positive charged surface: 446.063	Negative charged surface: 250.594	Volume: 373
Hydrophobic surface: 632.506	Hydrophilic surface: 64.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01444271
ENAMINE-ZINC03441364