MMsINC Database Search


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MMsINC code: MMs02456107

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1cc2nc3c(cccc3)c(NCCCN(C)C)c2cc1

InChI:

InChI=1/C18H20N4O2/c1-21(2)11-5-10-19-18-14-6-3-4-7-16(14)20-17-12-13(22(23)24)8-9-15(17)18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.594 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.50645	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.052272	Sterimol/B1: 2.26979	Sterimol/B2: 4.0598	Sterimol/B3: 6.71935
Sterimol/B4: 6.74486	Sterimol/L: 15.9771

Surface and Volume Properties
Accessible surface: 578.523	Positive charged surface: 364.559	Negative charged surface: 205.594	Volume: 313.375
Hydrophobic surface: 451.139	Hydrophilic surface: 127.384

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

MMs02456108
NCID-ZINC05371596