MMsINC Database Search


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MMsINC code: MMs01925243

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC(C)C

InChI:

InChI=1/C22H21ClN4O/c1-13(2)12-27-21-18(11-16-10-14(3)4-9-19(16)24-21)20(26-27)25-22(28)15-5-7-17(23)8-6-15/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)=91.6118 kcal/mol

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

Topological Properties
Globularity: 0.0279678	Sterimol/B1: 2.21263	Sterimol/B2: 3.18759	Sterimol/B3: 3.42402
Sterimol/B4: 12.1252	Sterimol/L: 18.1067

Surface and Volume Properties
Accessible surface: 670.999	Positive charged surface: 365.355	Negative charged surface: 294.982	Volume: 371.375
Hydrophobic surface: 570.429	Hydrophilic surface: 100.57

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.