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MMsINC code: MMs00925382

Type: Neutral
Formula: C₂₂H₂₇ClN₄O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NCCN(Cc2ccccc2)C)C1=O

InChI:

InChI=1/C22H27ClN4O2/c1-25(15-18-7-3-2-4-8-18)12-11-24-21(28)17-27-14-13-26(22(27)29)16-19-9-5-6-10-20(19)23/h2-10H,11-17H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.377 kcal/mol

Physical Properties
Molecular Weight: 414.937 g/mol	logS: -3.88174	SlogP: 3.3586	Reactive groups: 0

Topological Properties
Globularity: 0.035981	Sterimol/B1: 3.35872	Sterimol/B2: 3.37452	Sterimol/B3: 4.26918
Sterimol/B4: 5.57026	Sterimol/L: 22.7488

Surface and Volume Properties
Accessible surface: 722.562	Positive charged surface: 485.221	Negative charged surface: 237.341	Volume: 401.25
Hydrophobic surface: 628.88	Hydrophilic surface: 93.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00925383
CHEMDIV-ZINC04079499