MMsINC Database Search


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MMsINC code: MMs02886855

Type: Neutral
Formula: C₁₉H₁₉ClN₂

SMILES:

Clc1ccccc1N1CCN(CC1)C=1Cc2c(C=1)cccc2

InChI:

InChI=1/C19H19ClN2/c20-18-7-3-4-8-19(18)22-11-9-21(10-12-22)17-13-15-5-1-2-6-16(15)14-17/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.051 kcal/mol

Physical Properties
Molecular Weight: 310.828 g/mol	logS: -4.61645	SlogP: 4.05917	Reactive groups: 0

Topological Properties
Globularity: 0.0772856	Sterimol/B1: 3.3487	Sterimol/B2: 3.66241	Sterimol/B3: 4.49835
Sterimol/B4: 5.35845	Sterimol/L: 17.2604

Surface and Volume Properties
Accessible surface: 557.276	Positive charged surface: 331.74	Negative charged surface: 225.536	Volume: 307.5
Hydrophobic surface: 533.824	Hydrophilic surface: 23.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.