MMsINC Database Search


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MMsINC code: MMs02886849

Type: Neutral
Formula: C₂₀H₂₁ClN₂

SMILES:

Clc1ccc(N2CCN(CC2)C=2CCc3c(C=2)cccc3)cc1

InChI:

InChI=1/C20H21ClN2/c21-18-6-9-19(10-7-18)22-11-13-23(14-12-22)20-8-5-16-3-1-2-4-17(16)15-20/h1-4,6-7,9-10,15H,5,8,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.373 kcal/mol

Physical Properties
Molecular Weight: 324.855 g/mol	logS: -4.49837	SlogP: 4.44927	Reactive groups: 0

Topological Properties
Globularity: 0.0556071	Sterimol/B1: 2.76365	Sterimol/B2: 3.62507	Sterimol/B3: 4.72441
Sterimol/B4: 4.76288	Sterimol/L: 18.7887

Surface and Volume Properties
Accessible surface: 572.993	Positive charged surface: 342.973	Negative charged surface: 230.02	Volume: 322.875
Hydrophobic surface: 548.522	Hydrophilic surface: 24.471

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.