MMsINC Database Search


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MMsINC code: MMs02599002

Type: Ionized
Formula: C₂₀H₂₁N₄O₂-

SMILES:

O=C([O-])c1cnc2c(cc(N(C)C)cc2)c1Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)14-7-5-13(6-8-14)22-19-16-11-15(24(3)4)9-10-18(16)21-12-17(19)20(25)26/h5-12H,1-4H3,(H,21,22)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8768 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -3.67841	SlogP: 2.4739	Reactive groups: 0

Topological Properties
Globularity: 0.0817765	Sterimol/B1: 2.8356	Sterimol/B2: 4.40314	Sterimol/B3: 6.55478
Sterimol/B4: 7.13948	Sterimol/L: 14.8077

Surface and Volume Properties
Accessible surface: 584.337	Positive charged surface: 430.68	Negative charged surface: 150.305	Volume: 344.625
Hydrophobic surface: 483.506	Hydrophilic surface: 100.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02599001
OTAVA-ZINC05511000