MMsINC Database Search


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MMsINC code: MMs00709574

Type: Neutral
Formula: C₁₉H₂₀ClN₂+

SMILES:

Clc1cc2[nH+]c(N(Cc3ccccc3)CC)cc(c2cc1)C

InChI:

InChI=1/C19H19ClN2/c1-3-22(13-15-7-5-4-6-8-15)19-11-14(2)17-10-9-16(20)12-18(17)21-19/h4-12H,3,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6395 kcal/mol

Physical Properties
Molecular Weight: 311.836 g/mol	logS: -5.49102	SlogP: 4.90862	Reactive groups: 0

Topological Properties
Globularity: 0.36895	Sterimol/B1: 2.1576	Sterimol/B2: 4.77753	Sterimol/B3: 5.60769
Sterimol/B4: 9.64286	Sterimol/L: 12.4614

Surface and Volume Properties
Accessible surface: 567.086	Positive charged surface: 323.849	Negative charged surface: 238.117	Volume: 317.375
Hydrophobic surface: 525.832	Hydrophilic surface: 41.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00709575
CHEMBRIDGE-ZINC02464196