MMsINC Database Search


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MMsINC code: MMs02456108

Type: Ionized
Formula: C₁₈H₂₁N₄O₂+

SMILES:

O=[N+]([O-])c1cc2nc3c(cccc3)c(NCCC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9883 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.48206	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.038836	Sterimol/B1: 2.28508	Sterimol/B2: 3.98381	Sterimol/B3: 6.31357
Sterimol/B4: 7.28102	Sterimol/L: 16.2582

Surface and Volume Properties
Accessible surface: 587.873	Positive charged surface: 383.84	Negative charged surface: 195.883	Volume: 318
Hydrophobic surface: 402.963	Hydrophilic surface: 184.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02456107
NCID-ZINC05371596