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ENAMINE-ZINC03429376

MMsINC code: MMs01436593

Type: Ionized
Formula: C₂₃H₃₂ClN₂O₂+

SMILES:

Clc1ccc(OCC[NH+](CC(=O)NC(C)c2ccc(cc2)CC(C)C)C)cc1

InChI:

InChI=1/C23H31ClN2O2/c1-17(2)15-19-5-7-20(8-6-19)18(3)25-23(27)16-26(4)13-14-28-22-11-9-21(24)10-12-22/h5-12,17-18H,13-16H2,1-4H3,(H,25,27)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.134 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.974 g/mol	logS: -6.33031	SlogP: 3.40487	Reactive groups: 0

Topological Properties
Globularity: 0.107894	Sterimol/B1: 2.56501	Sterimol/B2: 6.11725	Sterimol/B3: 6.38812
Sterimol/B4: 6.60939	Sterimol/L: 18.8936

Surface and Volume Properties
Accessible surface: 760.023	Positive charged surface: 502.401	Negative charged surface: 257.621	Volume: 420.125
Hydrophobic surface: 643.328	Hydrophilic surface: 116.695

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

MMs01436592
ENAMINE-ZINC03429376