MMsINC Database Search


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MMsINC code: MMs01005885

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1C

InChI:

InChI=1/C22H19ClN4O/c1-15-9-10-16(14-18(15)23)25-21(28)12-11-20-26-19-8-5-13-24-22(19)27(20)17-6-3-2-4-7-17/h2-10,13-14H,11-12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.141 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.14133	SlogP: 4.95359	Reactive groups: 0

Topological Properties
Globularity: 0.0626541	Sterimol/B1: 3.48093	Sterimol/B2: 4.57663	Sterimol/B3: 5.23598
Sterimol/B4: 6.81597	Sterimol/L: 18.957

Surface and Volume Properties
Accessible surface: 669.994	Positive charged surface: 389.289	Negative charged surface: 280.704	Volume: 368
Hydrophobic surface: 596.199	Hydrophilic surface: 73.795

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.