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MMsINC code: MMs02309369

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

ClCC(C[NH2+]Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18ClN/c17-11-16(15-9-5-2-6-10-15)13-18-12-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3103 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.5702	SlogP: 3.039	Reactive groups: 1

Topological Properties
Globularity: 0.0778489	Sterimol/B1: 3.60795	Sterimol/B2: 3.74101	Sterimol/B3: 4.32634
Sterimol/B4: 4.53067	Sterimol/L: 16.3837

Surface and Volume Properties
Accessible surface: 526.685	Positive charged surface: 304.588	Negative charged surface: 222.097	Volume: 275.25
Hydrophobic surface: 439.444	Hydrophilic surface: 87.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs02309370
NCID-ZINC01673508