MMsINC Database Search


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MMsINC code: MMs02644485

Type: Neutral
Formula: C₁₇H₁₉ClN₂

SMILES:

Clc1ccccc1CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19ClN2/c18-17-9-5-4-6-15(17)14-19-10-12-20(13-11-19)16-7-2-1-3-8-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.098 kcal/mol

Physical Properties
Molecular Weight: 286.806 g/mol	logS: -3.86121	SlogP: 3.9286	Reactive groups: 0

Topological Properties
Globularity: 0.101787	Sterimol/B1: 3.40913	Sterimol/B2: 3.47119	Sterimol/B3: 4.33502
Sterimol/B4: 5.00198	Sterimol/L: 15.5083

Surface and Volume Properties
Accessible surface: 517.143	Positive charged surface: 317.843	Negative charged surface: 199.3	Volume: 283.5
Hydrophobic surface: 499.135	Hydrophilic surface: 18.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02644486
PUBCHEM-ZINC00240190