MMsINC Database Search


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MMsINC code: MMs01070234

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H19ClN4O/c1-13-7-9-18(10-8-13)27-21-20(15(3)26-27)19(11-14(2)24-21)22(28)25-17-6-4-5-16(23)12-17/h4-12H,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.729 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -7.16937	SlogP: 5.25146	Reactive groups: 0

Topological Properties
Globularity: 0.0385943	Sterimol/B1: 3.50622	Sterimol/B2: 4.55737	Sterimol/B3: 4.63219
Sterimol/B4: 6.46831	Sterimol/L: 19.5931

Surface and Volume Properties
Accessible surface: 664.398	Positive charged surface: 356.373	Negative charged surface: 302.076	Volume: 366.5
Hydrophobic surface: 626.441	Hydrophilic surface: 37.957

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.