MMsINC Database Search


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MMsINC code: MMs01387673

Type: Neutral
Formula: C₂₃H₂₀ClN₅O₂

SMILES:

Clc1cc(NC(=O)CN(C)c2nc(nc3c2cccc3)-c2cccnc2)c(OC)cc1

InChI:

InChI=1/C23H20ClN5O2/c1-29(14-21(30)26-19-12-16(24)9-10-20(19)31-2)23-17-7-3-4-8-18(17)27-22(28-23)15-6-5-11-25-13-15/h3-13H,14H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.456 kcal/mol

Physical Properties
Molecular Weight: 433.899 g/mol	logS: -6.58171	SlogP: 4.4287	Reactive groups: 0

Topological Properties
Globularity: 0.0445982	Sterimol/B1: 2.05471	Sterimol/B2: 5.41997	Sterimol/B3: 6.11932
Sterimol/B4: 7.39362	Sterimol/L: 18.0331

Surface and Volume Properties
Accessible surface: 717.048	Positive charged surface: 456.29	Negative charged surface: 251.552	Volume: 399.5
Hydrophobic surface: 638.608	Hydrophilic surface: 78.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.