MMsINC Database Search


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MMsINC code: MMs01381720

Type: Ionized
Formula: C₁₉H₂₅ClN₃O+

SMILES:

Clc1cc(NC(=O)CNCC([NH+](C)C)c2ccccc2)c(cc1)C

InChI:

InChI=1/C19H24ClN3O/c1-14-9-10-16(20)11-17(14)22-19(24)13-21-12-18(23(2)3)15-7-5-4-6-8-15/h4-11,18,21H,12-13H2,1-3H3,(H,22,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6824 kcal/mol

Physical Properties
Molecular Weight: 346.882 g/mol	logS: -3.89007	SlogP: 2.15782	Reactive groups: 0

Topological Properties
Globularity: 0.0550717	Sterimol/B1: 2.26892	Sterimol/B2: 3.86014	Sterimol/B3: 4.04127
Sterimol/B4: 7.70564	Sterimol/L: 19.0081

Surface and Volume Properties
Accessible surface: 643.417	Positive charged surface: 408.61	Negative charged surface: 234.807	Volume: 353
Hydrophobic surface: 557.869	Hydrophilic surface: 85.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01381719
ENAMINE-ZINC03338892