MMsINC Database Search


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MMsINC code: MMs00076933

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ncccc1)c1ccncc1

InChI:

InChI=1/C16H18N4O/c21-16(14-4-7-17-8-5-14)20-11-9-19(10-12-20)13-15-3-1-2-6-18-15/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4615 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -0.8519	SlogP: 0.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0938854	Sterimol/B1: 2.82087	Sterimol/B2: 3.77439	Sterimol/B3: 4.37025
Sterimol/B4: 5.51312	Sterimol/L: 14.9163

Surface and Volume Properties
Accessible surface: 531.474	Positive charged surface: 403.34	Negative charged surface: 128.134	Volume: 286.875
Hydrophobic surface: 449.412	Hydrophilic surface: 82.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00076932
ASINEX-ZINC00113689