MMsINC Database Search


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MMsINC code: MMs03396382

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OCC([NH2+]Cc1ccccc1)(C)C

InChI:

InChI=1/C11H17NO/c1-11(2,9-13)12-8-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5293 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.55287	SlogP: 0.7873	Reactive groups: 0

Topological Properties
Globularity: 0.135849	Sterimol/B1: 2.38683	Sterimol/B2: 2.50371	Sterimol/B3: 4.236
Sterimol/B4: 4.91787	Sterimol/L: 12.8798

Surface and Volume Properties
Accessible surface: 414.097	Positive charged surface: 286.406	Negative charged surface: 127.691	Volume: 203.75
Hydrophobic surface: 319.746	Hydrophilic surface: 94.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03396381
PUBCHEM-ZINC05817218