MMsINC Database Search


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MMsINC code: MMs02350795

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C12H19NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6019 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.29264	SlogP: 0.12457	Reactive groups: 0

Topological Properties
Globularity: 0.0677892	Sterimol/B1: 2.39783	Sterimol/B2: 2.8734	Sterimol/B3: 3.68715
Sterimol/B4: 4.60288	Sterimol/L: 14.8697

Surface and Volume Properties
Accessible surface: 446.463	Positive charged surface: 349.63	Negative charged surface: 96.8329	Volume: 220
Hydrophobic surface: 359.959	Hydrophilic surface: 86.504

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

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:

MMs02350794
NCID-ZINC01727181