MMsINC Database Search


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MMsINC code: MMs00704572

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1c2c(n(CCN3CCCCC3)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C20H25N5/c1-4-12-24(13-5-1)14-15-25-19-7-3-2-6-18(19)23-20(25)22-16-17-8-10-21-11-9-17/h2-3,6-11H,1,4-5,12-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8007 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -3.25859	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.100246	Sterimol/B1: 2.54512	Sterimol/B2: 3.17821	Sterimol/B3: 4.07983
Sterimol/B4: 11.3123	Sterimol/L: 14.1225

Surface and Volume Properties
Accessible surface: 636.364	Positive charged surface: 474.349	Negative charged surface: 162.015	Volume: 345.625
Hydrophobic surface: 577.484	Hydrophilic surface: 58.88

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00704574
CHEMBRIDGE-ZINC02214334