MMsINC Database Search


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MMsINC code: MMs00782011

Type: Ionized
Formula: C₁₃H₂₁N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC(C)C

InChI:

InChI=1/C13H20N4O2/c1-10(2)15-12-9-11(3-4-13(12)17(18)19)16-7-5-14-6-8-16/h3-4,9-10,14-15H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.231 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.44479	SlogP: 0.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0840448	Sterimol/B1: 2.43911	Sterimol/B2: 2.56933	Sterimol/B3: 4.56235
Sterimol/B4: 8.09731	Sterimol/L: 13.075

Surface and Volume Properties
Accessible surface: 497.575	Positive charged surface: 356.837	Negative charged surface: 140.738	Volume: 264.5
Hydrophobic surface: 319.214	Hydrophilic surface: 178.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00782010
CHEMBRIDGE-ZINC04740957