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MMsINC code: MMs02356166

Type: Neutral
Formula: C₁₉H₂₇ClN₃+

SMILES:

Clc1cc2nccc(NC3CC([NH+](CC)CC)CCC3)c2cc1

InChI:

InChI=1/C19H26ClN3/c1-3-23(4-2)16-7-5-6-15(13-16)22-18-10-11-21-19-12-14(20)8-9-17(18)19/h8-12,15-16H,3-7,13H2,1-2H3,(H,21,22)/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4154 kcal/mol

Physical Properties
Molecular Weight: 332.899 g/mol	logS: -3.98801	SlogP: 3.536	Reactive groups: 0

Topological Properties
Globularity: 0.132268	Sterimol/B1: 2.2454	Sterimol/B2: 4.58774	Sterimol/B3: 5.92819
Sterimol/B4: 6.45716	Sterimol/L: 15.006

Surface and Volume Properties
Accessible surface: 597.131	Positive charged surface: 394.242	Negative charged surface: 197.71	Volume: 344.625
Hydrophobic surface: 519.155	Hydrophilic surface: 77.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02356167
NCID-ZINC01733780