MMsINC Database Search


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MMsINC code: MMs00081032

Type: Ionized
Formula: C₁₆H₁₈N₃O+

SMILES:

O1CC[NH+](CC1)Cc1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C16H17N3O/c1-2-4-13-10-15-14(9-12(13)3-1)17-16(18-15)11-19-5-7-20-8-6-19/h1-4,9-10H,5-8,11H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0156 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -3.65282	SlogP: 1.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0462014	Sterimol/B1: 3.51045	Sterimol/B2: 3.57805	Sterimol/B3: 4.12354
Sterimol/B4: 4.37882	Sterimol/L: 16.3553

Surface and Volume Properties
Accessible surface: 508.237	Positive charged surface: 363.351	Negative charged surface: 135.106	Volume: 269.25
Hydrophobic surface: 434.508	Hydrophilic surface: 73.729

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:

MMs00081031
ASINEX-ZINC00135507