MMsINC Database Search


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MMsINC code: MMs02300448

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

OCC[NH+](Cc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C12H17N3O/c1-2-15(7-8-16)9-12-13-10-5-3-4-6-11(10)14-12/h3-6,16H,2,7-9H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8997 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -1.60813	SlogP: 0.2264	Reactive groups: 0

Topological Properties
Globularity: 0.136336	Sterimol/B1: 2.0302	Sterimol/B2: 2.59069	Sterimol/B3: 5.41565
Sterimol/B4: 5.56531	Sterimol/L: 13.1018

Surface and Volume Properties
Accessible surface: 461.826	Positive charged surface: 345.433	Negative charged surface: 116.393	Volume: 230.625
Hydrophobic surface: 353.809	Hydrophilic surface: 108.017

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02300447
NCID-ZINC01664129