MMsINC Database Search


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MMsINC code: MMs01863146

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C22H21ClN4O/c1-13(2)12-27-21-17(11-15-9-8-14(3)10-19(15)24-21)20(26-27)25-22(28)16-6-4-5-7-18(16)23/h4-11,13H,12H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1195 kcal/mol

Physical Properties
Molecular Weight: 392.89 g/mol	logS: -7.60742	SlogP: 5.72102	Reactive groups: 0

Topological Properties
Globularity: 0.0248306	Sterimol/B1: 3.06528	Sterimol/B2: 3.33309	Sterimol/B3: 3.46746
Sterimol/B4: 9.74434	Sterimol/L: 17.9056

Surface and Volume Properties
Accessible surface: 675.305	Positive charged surface: 382.462	Negative charged surface: 282.238	Volume: 372.25
Hydrophobic surface: 584.317	Hydrophilic surface: 90.988

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.