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MMsINC code: MMs01023472

Type: Neutral
Formula: C₂₀H₂₅ClN₄O₂

SMILES:

Clc1cc(NC(=O)NCCN2CCN(CC2)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H25ClN4O2/c1-27-19-8-7-16(21)15-18(19)23-20(26)22-9-10-24-11-13-25(14-12-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.718 kcal/mol

Physical Properties
Molecular Weight: 388.899 g/mol	logS: -3.98134	SlogP: 3.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0374228	Sterimol/B1: 2.5032	Sterimol/B2: 2.63344	Sterimol/B3: 4.80931
Sterimol/B4: 7.82051	Sterimol/L: 21.0073

Surface and Volume Properties
Accessible surface: 680.548	Positive charged surface: 465.758	Negative charged surface: 214.79	Volume: 370.625
Hydrophobic surface: 599.267	Hydrophilic surface: 81.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01023473
CHEMDIV-ZINC06785801