MMsINC Database Search


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MMsINC code: MMs00874529

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

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

InChI:

InChI=1/C22H21ClN4O/c1-3-4-10-27-21-18(13-15-9-8-14(2)11-19(15)24-21)20(26-27)25-22(28)16-6-5-7-17(23)12-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.939 kcal/mol

Physical Properties
Molecular Weight: 392.89 g/mol	logS: -7.92087	SlogP: 5.86512	Reactive groups: 0

Topological Properties
Globularity: 0.0286371	Sterimol/B1: 2.11382	Sterimol/B2: 2.40904	Sterimol/B3: 4.36734
Sterimol/B4: 12.0476	Sterimol/L: 17.8244

Surface and Volume Properties
Accessible surface: 689.698	Positive charged surface: 390.841	Negative charged surface: 288.68	Volume: 372.375
Hydrophobic surface: 598.355	Hydrophilic surface: 91.343

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.