MMsINC Database Search


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MMsINC code: MMs01883545

Type: Ionized
Formula: C₁₆H₁₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C16H18N4O2/c1-2-4-13-12(3-1)14-15(22-13)16(19-11-18-14)17-5-6-20-7-9-21-10-8-20/h1-4,11H,5-10H2,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7848 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.82125	SlogP: 0.703	Reactive groups: 0

Topological Properties
Globularity: 0.0199862	Sterimol/B1: 3.06584	Sterimol/B2: 3.26314	Sterimol/B3: 4.12432
Sterimol/B4: 5.73481	Sterimol/L: 17.8354

Surface and Volume Properties
Accessible surface: 554.948	Positive charged surface: 430.015	Negative charged surface: 118.792	Volume: 288.625
Hydrophobic surface: 418.706	Hydrophilic surface: 136.242

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:

MMs01883544
IBS-ZINC04302421