MMsINC Database Search


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MMsINC code: MMs02466782

Type: Ionized
Formula: C₁₈H₂₁N₄O₃+

SMILES:

O=[N+]([O-])c1c2c([n+]([O-])c3c(cccc3)c2NCCC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.155 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -4.81535	SlogP: 1.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0510409	Sterimol/B1: 3.42089	Sterimol/B2: 3.75807	Sterimol/B3: 5.09636
Sterimol/B4: 7.21231	Sterimol/L: 15.4154

Surface and Volume Properties
Accessible surface: 573.995	Positive charged surface: 369.434	Negative charged surface: 196.256	Volume: 327.125
Hydrophobic surface: 424.824	Hydrophilic surface: 149.171

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

search links for this molecule:

Parent related molecule:

MMs02466781
NCID-ZINC05493358