MMsINC Database Search


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MMsINC code: MMs02650261

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1ccccc1N1CCN(CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C18H21ClN2O/c1-22-16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)18-8-3-2-7-17(18)19/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.942 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -3.91159	SlogP: 3.9372	Reactive groups: 0

Topological Properties
Globularity: 0.0990921	Sterimol/B1: 2.28793	Sterimol/B2: 4.36358	Sterimol/B3: 4.60843
Sterimol/B4: 7.02965	Sterimol/L: 16.531

Surface and Volume Properties
Accessible surface: 573.199	Positive charged surface: 380.399	Negative charged surface: 192.8	Volume: 311.625
Hydrophobic surface: 546.346	Hydrophilic surface: 26.853

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

MMs02650262
PUBCHEM-ZINC00282871