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MMsINC code: MMs01053033

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)N(Cc2occc2)C2CCN(CC2)CC)c(cc1)C

InChI:

InChI=1/C20H26ClN3O2/c1-3-23-10-8-17(9-11-23)24(14-18-5-4-12-26-18)20(25)22-19-13-16(21)7-6-15(19)2/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3194 kcal/mol

Physical Properties
Molecular Weight: 375.9 g/mol	logS: -4.51391	SlogP: 5.02622	Reactive groups: 0

Topological Properties
Globularity: 0.153802	Sterimol/B1: 3.57821	Sterimol/B2: 4.38887	Sterimol/B3: 5.41577
Sterimol/B4: 8.52875	Sterimol/L: 15.627

Surface and Volume Properties
Accessible surface: 637.825	Positive charged surface: 382.846	Negative charged surface: 254.98	Volume: 364.5
Hydrophobic surface: 587.638	Hydrophilic surface: 50.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01053034
CHEMDIV-ZINC06877594