MMsINC Database Search


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MMsINC code: MMs00875505

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC(C)C

InChI:

InChI=1/C22H21ClN4O/c1-13(2)12-27-21-18(11-15-8-7-14(3)9-19(15)24-21)20(26-27)25-22(28)16-5-4-6-17(23)10-16/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)=88.6978 kcal/mol

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

Topological Properties
Globularity: 0.0256272	Sterimol/B1: 2.9159	Sterimol/B2: 3.19269	Sterimol/B3: 3.72238
Sterimol/B4: 10.1281	Sterimol/L: 17.9297

Surface and Volume Properties
Accessible surface: 675.722	Positive charged surface: 367.069	Negative charged surface: 298.458	Volume: 371.5
Hydrophobic surface: 572.99	Hydrophilic surface: 102.732

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.