MMsINC Database Search


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MMsINC code: MMs02651264

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1ccc(N2CCN(CC2)Cc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.919 kcal/mol

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

Topological Properties
Globularity: 0.0695005	Sterimol/B1: 2.54047	Sterimol/B2: 3.5132	Sterimol/B3: 3.87935
Sterimol/B4: 6.76277	Sterimol/L: 18.1136

Surface and Volume Properties
Accessible surface: 574.909	Positive charged surface: 372.92	Negative charged surface: 201.989	Volume: 309.5
Hydrophobic surface: 546.4	Hydrophilic surface: 28.509

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

MMs02651265
PUBCHEM-ZINC00294177