MMsINC Database Search


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MMsINC code: MMs02466781

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O=[N+]([O-])c1c2c([n+]([O-])c3c(cccc3)c2NCCCN(C)C)ccc1

InChI:

InChI=1/C18H20N4O3/c1-20(2)12-6-11-19-18-13-7-3-4-8-14(13)21(23)15-9-5-10-16(17(15)18)22(24)25/h3-5,7-10,19H,6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.647 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.83974	SlogP: 2.8982	Reactive groups: 0

Topological Properties
Globularity: 0.058205	Sterimol/B1: 3.28668	Sterimol/B2: 3.87629	Sterimol/B3: 5.16166
Sterimol/B4: 7.05417	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 568.527	Positive charged surface: 356.323	Negative charged surface: 202.846	Volume: 319.75
Hydrophobic surface: 472.116	Hydrophilic surface: 96.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02466782
NCID-ZINC05493358