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MMsINC code: MMs00873937

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC

InChI:

InChI=1/C21H19ClN4O/c1-2-3-11-26-20-17(13-14-7-4-5-10-18(14)23-20)19(25-26)24-21(27)15-8-6-9-16(22)12-15/h4-10,12-13H,2-3,11H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2429 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.44695	SlogP: 5.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0308151	Sterimol/B1: 2.11486	Sterimol/B2: 2.25541	Sterimol/B3: 4.36763
Sterimol/B4: 11.9941	Sterimol/L: 16.1419

Surface and Volume Properties
Accessible surface: 658.024	Positive charged surface: 361.477	Negative charged surface: 286.711	Volume: 356.5
Hydrophobic surface: 565.907	Hydrophilic surface: 92.117

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.