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MMsINC code: MMs00999284

Type: Tautomer
Formula: C₂₃H₂₅ClN₄

SMILES:

Clc1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCCN1CCCCC1

InChI:

InChI=1/C23H25ClN4/c24-19-11-9-18(10-12-19)22-17-28-21-8-3-2-7-20(21)25-23(28)27(22)16-6-15-26-13-4-1-5-14-26/h2-3,7-12,17H,1,4-6,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1781 kcal/mol

Physical Properties
Molecular Weight: 392.934 g/mol	logS: -6.0707	SlogP: 5.3413	Reactive groups: 0

Topological Properties
Globularity: 0.100097	Sterimol/B1: 2.62224	Sterimol/B2: 3.59389	Sterimol/B3: 4.07438
Sterimol/B4: 11.0109	Sterimol/L: 16.9522

Surface and Volume Properties
Accessible surface: 675.557	Positive charged surface: 417.402	Negative charged surface: 258.155	Volume: 386.375
Hydrophobic surface: 635.639	Hydrophilic surface: 39.918

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00999283
CHEMDIV-ZINC06720131