MMsINC Database Search


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MMsINC code: MMs01850277

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.95 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.40565	SlogP: 5.47502	Reactive groups: 0

Topological Properties
Globularity: 0.0175276	Sterimol/B1: 2.05581	Sterimol/B2: 2.45886	Sterimol/B3: 3.23614
Sterimol/B4: 12.0853	Sterimol/L: 18.0925

Surface and Volume Properties
Accessible surface: 655.532	Positive charged surface: 362.501	Negative charged surface: 283.484	Volume: 354.5
Hydrophobic surface: 565.245	Hydrophilic surface: 90.287

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.