MMsINC Database Search


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MMsINC code: MMs02638909

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)Cc2cc(OC)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.818 kcal/mol

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

Topological Properties
Globularity: 0.0712654	Sterimol/B1: 2.46013	Sterimol/B2: 3.43913	Sterimol/B3: 4.02229
Sterimol/B4: 6.92859	Sterimol/L: 16.9456

Surface and Volume Properties
Accessible surface: 574.854	Positive charged surface: 373.608	Negative charged surface: 201.246	Volume: 311
Hydrophobic surface: 546.104	Hydrophilic surface: 28.75

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

MMs02638910
PUBCHEM-ZINC00201895