MMsINC Database Search


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MMsINC code: MMs02307154

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O=C(Cc1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C12H17NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2236 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.50668	SlogP: 0.33277	Reactive groups: 1

Topological Properties
Globularity: 0.064327	Sterimol/B1: 2.5121	Sterimol/B2: 2.58256	Sterimol/B3: 4.13863
Sterimol/B4: 4.70177	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 449.738	Positive charged surface: 341.729	Negative charged surface: 108.008	Volume: 216.875
Hydrophobic surface: 364.927	Hydrophilic surface: 84.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02307153
NCID-ZINC01671177