MMsINC Database Search


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MMsINC code: MMs02255251

Type: Neutral
Formula: C₁₆H₂₀ClN₃

SMILES:

Clc1ccccc1CN(CCN(C)C)c1ncccc1

InChI:

InChI=1/C16H20ClN3/c1-19(2)11-12-20(16-9-5-6-10-18-16)13-14-7-3-4-8-15(14)17/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9563 kcal/mol

Physical Properties
Molecular Weight: 289.81 g/mol	logS: -2.76549	SlogP: 3.5696	Reactive groups: 0

Topological Properties
Globularity: 0.152779	Sterimol/B1: 1.969	Sterimol/B2: 3.60756	Sterimol/B3: 5.31304
Sterimol/B4: 9.37949	Sterimol/L: 13.5598

Surface and Volume Properties
Accessible surface: 539.231	Positive charged surface: 366.523	Negative charged surface: 172.708	Volume: 294.375
Hydrophobic surface: 525.647	Hydrophilic surface: 13.584

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

MMs02255252
NCID-ZINC01602374