MMsINC Database Search


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MMsINC code: MMs01835151

Type: Ionized
Formula: C₁₄H₁₉N₄O+

SMILES:

Oc1ccccc1-c1nc(cc(n1)NCCC[NH3+])C

InChI:

InChI=1/C14H18N4O/c1-10-9-13(16-8-4-7-15)18-14(17-10)11-5-2-3-6-12(11)19/h2-3,5-6,9,19H,4,7-8,15H2,1H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0952 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -2.9013	SlogP: 1.20152	Reactive groups: 0

Topological Properties
Globularity: 0.0125504	Sterimol/B1: 1.969	Sterimol/B2: 2.37834	Sterimol/B3: 2.38176
Sterimol/B4: 9.20674	Sterimol/L: 16.6665

Surface and Volume Properties
Accessible surface: 526.774	Positive charged surface: 381.157	Negative charged surface: 140.3	Volume: 264.125
Hydrophobic surface: 371.727	Hydrophilic surface: 155.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01835150
IBS-ZINC02333485