MMsINC Database Search


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MMsINC code: MMs02442588

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNC)ccc2NCCNC

InChI:

InChI=1/C20H24N4O2/c1-21-9-11-23-15-7-8-16(24-12-10-22-2)18-17(15)19(25)13-5-3-4-6-14(13)20(18)26/h3-8,21-24H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.486 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.0118	SlogP: 1.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0190954	Sterimol/B1: 2.44189	Sterimol/B2: 2.46696	Sterimol/B3: 2.867
Sterimol/B4: 10.4675	Sterimol/L: 18.3642

Surface and Volume Properties
Accessible surface: 650.52	Positive charged surface: 494.001	Negative charged surface: 156.519	Volume: 348.25
Hydrophobic surface: 524.317	Hydrophilic surface: 126.203

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02442589
NCID-ZINC05115476