MMsINC Database Search


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MMsINC code: MMs02104146

Type: Neutral
Formula: C₂₂H₂₁ClN₃+

SMILES:

Clc1ncccc1-c1[nH+]c2cc(C)c(cc2n1Cc1ccccc1C)C

InChI:

InChI=1/C22H20ClN3/c1-14-7-4-5-8-17(14)13-26-20-12-16(3)15(2)11-19(20)25-22(26)18-9-6-10-24-21(18)23/h4-12H,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3658 kcal/mol

Physical Properties
Molecular Weight: 362.884 g/mol	logS: -7.33693	SlogP: 5.41076	Reactive groups: 0

Topological Properties
Globularity: 0.151202	Sterimol/B1: 2.38313	Sterimol/B2: 3.74519	Sterimol/B3: 6.26961
Sterimol/B4: 6.53041	Sterimol/L: 14.3827

Surface and Volume Properties
Accessible surface: 588.686	Positive charged surface: 360.362	Negative charged surface: 228.324	Volume: 358.375
Hydrophobic surface: 536.992	Hydrophilic surface: 51.694

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02104147
KEYORGANICS-ZINC01397550