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MMsINC code: MMs02125982

Type: Neutral
Formula: C₁₆H₁₆Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C1CC([NH2+]C)c2c1cccc2

InChI:

InChI=1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/p+1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.381 kcal/mol

Physical Properties
Molecular Weight: 293.217 g/mol	logS: -4.59767	SlogP: 3.8588	Reactive groups: 0

Topological Properties
Globularity: 0.119755	Sterimol/B1: 2.44151	Sterimol/B2: 3.64643	Sterimol/B3: 3.72396
Sterimol/B4: 7.0728	Sterimol/L: 14.419

Surface and Volume Properties
Accessible surface: 509.734	Positive charged surface: 279.067	Negative charged surface: 230.668	Volume: 278.5
Hydrophobic surface: 459.6	Hydrophilic surface: 50.134

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

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

MMs02125983
LOPAC-ZINC03872906