MMsINC Database Search


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MMsINC code: MMs01851333

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC(C)C

InChI:

InChI=1/C21H19ClN4O/c1-13(2)12-26-20-17(11-15-5-3-4-6-18(15)23-20)19(25-26)24-21(27)14-7-9-16(22)10-8-14/h3-11,13H,12H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5436 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.1335	SlogP: 5.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0271827	Sterimol/B1: 2.42854	Sterimol/B2: 2.85228	Sterimol/B3: 4.10091
Sterimol/B4: 10.6789	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 642.368	Positive charged surface: 345.155	Negative charged surface: 287.102	Volume: 355.625
Hydrophobic surface: 542.856	Hydrophilic surface: 99.512

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.