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MMsINC code: MMs03650866

Type: Ionized
Formula: C₁₆H₁₉ClN₃+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1ncccc1

InChI:

InChI=1/C16H18ClN3/c17-14-5-3-4-13(12-14)16(15-6-1-2-7-19-15)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3447 kcal/mol

Physical Properties
Molecular Weight: 288.802 g/mol	logS: -2.54469	SlogP: 1.408	Reactive groups: 0

Topological Properties
Globularity: 0.247398	Sterimol/B1: 3.00389	Sterimol/B2: 3.1713	Sterimol/B3: 5.64184
Sterimol/B4: 8.62642	Sterimol/L: 11.5748

Surface and Volume Properties
Accessible surface: 516.21	Positive charged surface: 341.567	Negative charged surface: 174.643	Volume: 287.125
Hydrophobic surface: 472.295	Hydrophilic surface: 43.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03650865
PUBCHEM-ZINC06270268