MMsINC Database Search


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MMsINC code: MMs02819964

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₅

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)CCCCc1ccc(N)cc1

InChI:

InChI=1/C20H21Cl2N5/c21-15-10-7-13(11-16(15)22)18-17(26-20(25)27-19(18)24)4-2-1-3-12-5-8-14(23)9-6-12/h5-11H,1-4,23H2,(H4,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3311 kcal/mol

Physical Properties
Molecular Weight: 402.329 g/mol	logS: -7.3061	SlogP: 4.76234	Reactive groups: 0

Topological Properties
Globularity: 0.0615966	Sterimol/B1: 3.16991	Sterimol/B2: 4.40974	Sterimol/B3: 5.18675
Sterimol/B4: 9.12964	Sterimol/L: 17.2261

Surface and Volume Properties
Accessible surface: 670.71	Positive charged surface: 390.385	Negative charged surface: 279.776	Volume: 369
Hydrophobic surface: 444.702	Hydrophilic surface: 226.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.