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CHEMBRIDGE-ZINC01844617

MMsINC code: MMs00699103

Type: Ionized
Formula: C₂₃H₃₁ClN₃O₂+

SMILES:

Clc1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C23H30ClN3O2/c1-3-5-16-29-20-9-6-18(7-10-20)23(28)25-19-8-11-22(21(24)17-19)27-14-12-26(4-2)13-15-27/h6-11,17H,3-5,12-16H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.968 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.973 g/mol	logS: -5.4607	SlogP: 3.496	Reactive groups: 0

Topological Properties
Globularity: 0.0139135	Sterimol/B1: 2.92172	Sterimol/B2: 3.17174	Sterimol/B3: 3.99794
Sterimol/B4: 6.01738	Sterimol/L: 26.0147

Surface and Volume Properties
Accessible surface: 757.289	Positive charged surface: 527.939	Negative charged surface: 229.35	Volume: 421.125
Hydrophobic surface: 633.487	Hydrophilic surface: 123.802

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

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:

MMs00699102
CHEMBRIDGE-ZINC01844617