MMsINC Database Search


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MMsINC code: MMs02354277

Type: Neutral
Formula: C₂₀H₂₁ClN₂

SMILES:

Clc1cc2c(N(CCN=C2c2ccccc2)CC=C(C)C)cc1

InChI:

InChI=1/C20H21ClN2/c1-15(2)10-12-23-13-11-22-20(16-6-4-3-5-7-16)18-14-17(21)8-9-19(18)23/h3-10,14H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.846 kcal/mol

Physical Properties
Molecular Weight: 324.855 g/mol	logS: -5.52003	SlogP: 4.9636	Reactive groups: 0

Topological Properties
Globularity: 0.20168	Sterimol/B1: 3.74259	Sterimol/B2: 4.50258	Sterimol/B3: 5.18099
Sterimol/B4: 7.06776	Sterimol/L: 14.1313

Surface and Volume Properties
Accessible surface: 551.64	Positive charged surface: 323.765	Negative charged surface: 227.875	Volume: 326
Hydrophobic surface: 525.847	Hydrophilic surface: 25.793

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: no related molecules available.