MMsINC Database Search


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MMsINC code: MMs01917658

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3432 kcal/mol

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

Topological Properties
Globularity: 0.030371	Sterimol/B1: 2.11664	Sterimol/B2: 2.26393	Sterimol/B3: 4.36553
Sterimol/B4: 12.0125	Sterimol/L: 17.2833

Surface and Volume Properties
Accessible surface: 660.966	Positive charged surface: 366.001	Negative charged surface: 284.789	Volume: 355.875
Hydrophobic surface: 569.523	Hydrophilic surface: 91.443

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.