MMsINC Database Search


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MMsINC code: MMs02641152

Type: Ionized
Formula: C₁₅H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C15H20N4O/c1-10-11(2)18-14-9-12(5-6-13(14)17-10)15(20)16-7-8-19(3)4/h5-6,9H,7-8H2,1-4H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9588 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -1.33049	SlogP: 0.12094	Reactive groups: 0

Topological Properties
Globularity: 0.0284961	Sterimol/B1: 3.38778	Sterimol/B2: 3.53599	Sterimol/B3: 3.54374
Sterimol/B4: 5.38896	Sterimol/L: 17.6966

Surface and Volume Properties
Accessible surface: 551.335	Positive charged surface: 421.43	Negative charged surface: 129.905	Volume: 282.375
Hydrophobic surface: 414.792	Hydrophilic surface: 136.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02641151
PUBCHEM-ZINC00217453