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MMsINC code: MMs03054257

Type: Neutral
Formula: C₂₀H₂₇N₅

SMILES:

n1c(c2CCCCNc2nc1N)C1N(CCCC1)Cc1ccccc1

InChI:

InChI=1/C20H27N5/c21-20-23-18(16-10-4-6-12-22-19(16)24-20)17-11-5-7-13-25(17)14-15-8-2-1-3-9-15/h1-3,8-9,17H,4-7,10-14H2,(H3,21,22,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.735 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -3.85191	SlogP: 3.89607	Reactive groups: 0

Topological Properties
Globularity: 0.218252	Sterimol/B1: 2.95817	Sterimol/B2: 3.22733	Sterimol/B3: 5.8535
Sterimol/B4: 7.57846	Sterimol/L: 15.1618

Surface and Volume Properties
Accessible surface: 589.058	Positive charged surface: 435.7	Negative charged surface: 153.358	Volume: 344.375
Hydrophobic surface: 459.366	Hydrophilic surface: 129.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03054258
PUBCHEM-ZINC03711432