MMsINC Database Search


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MMsINC code: MMs02298412

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCOc1cc(N)ccc1C#N

InChI:

InChI=1/C14H19N3O2/c15-11-12-2-3-13(16)10-14(12)19-7-1-4-17-5-8-18-9-6-17/h2-3,10H,1,4-9,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4379 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.87382	SlogP: -0.175516	Reactive groups: 0

Topological Properties
Globularity: 0.0330083	Sterimol/B1: 3.04655	Sterimol/B2: 3.38812	Sterimol/B3: 4.51193
Sterimol/B4: 5.68999	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 535.483	Positive charged surface: 412.046	Negative charged surface: 123.437	Volume: 266.5
Hydrophobic surface: 360.177	Hydrophilic surface: 175.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02298411
NCID-ZINC01661279