MMsINC Database Search


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MMsINC code: MMs02674897

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Nc1ccccc1CCC)C

InChI:

InChI=1/C11H15NO/c1-3-6-10-7-4-5-8-11(10)12-9(2)13/h4-5,7-8H,3,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3277 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.78524	SlogP: 2.59747	Reactive groups: 0

Topological Properties
Globularity: 0.0873876	Sterimol/B1: 2.53021	Sterimol/B2: 3.07931	Sterimol/B3: 3.08088
Sterimol/B4: 7.38523	Sterimol/L: 10.6862

Surface and Volume Properties
Accessible surface: 404.112	Positive charged surface: 255.238	Negative charged surface: 148.874	Volume: 190.375
Hydrophobic surface: 343.485	Hydrophilic surface: 60.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.