MMsINC Database Search


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MMsINC code: MMs02613373

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H19ClN4O/c1-16-2-9-21(10-3-16)28-15-19(14-27-28)22-11-6-18(13-25-22)23(29)26-12-17-4-7-20(24)8-5-17/h2-11,13-15H,12H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3096 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -5.79807	SlogP: 5.09252	Reactive groups: 0

Topological Properties
Globularity: 0.0180627	Sterimol/B1: 3.617	Sterimol/B2: 3.61963	Sterimol/B3: 4.15567
Sterimol/B4: 8.22466	Sterimol/L: 20.7989

Surface and Volume Properties
Accessible surface: 704.027	Positive charged surface: 367.747	Negative charged surface: 336.281	Volume: 384.5
Hydrophobic surface: 612.044	Hydrophilic surface: 91.983

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.