MMsINC Database Search


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MMsINC code: MMs02255267

Type: Neutral
Formula: C₁₉H₂₄ClN₃

SMILES:

Clc1ccc(cc1)CN(CCN1CCCCC1)c1ncccc1

InChI:

InChI=1/C19H24ClN3/c20-18-9-7-17(8-10-18)16-23(19-6-2-3-11-21-19)15-14-22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0977 kcal/mol

Physical Properties
Molecular Weight: 329.875 g/mol	logS: -3.51964	SlogP: 4.4939	Reactive groups: 0

Topological Properties
Globularity: 0.110776	Sterimol/B1: 2.97977	Sterimol/B2: 2.98063	Sterimol/B3: 4.6724
Sterimol/B4: 9.3581	Sterimol/L: 15.5887

Surface and Volume Properties
Accessible surface: 598.949	Positive charged surface: 391.343	Negative charged surface: 207.606	Volume: 335.75
Hydrophobic surface: 580.246	Hydrophilic surface: 18.703

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

MMs02255268
NCID-ZINC01602380