MMsINC Database Search


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MMsINC code: MMs01925074

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C22H21ClN4O/c1-13(2)12-27-21-18(11-16-5-4-14(3)10-19(16)24-21)20(26-27)25-22(28)15-6-8-17(23)9-7-15/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)=90.3485 kcal/mol

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

Topological Properties
Globularity: 0.0244611	Sterimol/B1: 3.07872	Sterimol/B2: 3.29628	Sterimol/B3: 3.45303
Sterimol/B4: 9.83926	Sterimol/L: 19.0542

Surface and Volume Properties
Accessible surface: 678.662	Positive charged surface: 372.659	Negative charged surface: 295.398	Volume: 375.125
Hydrophobic surface: 578.531	Hydrophilic surface: 100.131

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.