MMsINC Database Search


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MMsINC code: MMs02394013

Type: Ionized
Formula: C₁₃H₁₈NO+

SMILES:

O=C1C[NH+](C)C(CC1c1ccccc1)C

InChI:

InChI=1/C13H17NO/c1-10-8-12(13(15)9-14(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0162 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -2.17714	SlogP: 0.6462	Reactive groups: 0

Topological Properties
Globularity: 0.113884	Sterimol/B1: 2.34371	Sterimol/B2: 3.19652	Sterimol/B3: 3.64939
Sterimol/B4: 5.43598	Sterimol/L: 13.0983

Surface and Volume Properties
Accessible surface: 428.017	Positive charged surface: 300.419	Negative charged surface: 127.598	Volume: 222.125
Hydrophobic surface: 336.712	Hydrophilic surface: 91.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02394012
NCID-ZINC04692452