MMsINC Database Search


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MMsINC code: MMs03376439

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=Cc1ccc(cc1)-c1cc(ccc1)CCN

InChI:

InChI=1/C15H15NO/c16-9-8-12-2-1-3-15(10-12)14-6-4-13(11-17)5-7-14/h1-7,10-11H,8-9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.89 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.54376	SlogP: 2.66727	Reactive groups: 1

Topological Properties
Globularity: 0.0274386	Sterimol/B1: 2.54246	Sterimol/B2: 2.75805	Sterimol/B3: 2.76214
Sterimol/B4: 6.91305	Sterimol/L: 14.8578

Surface and Volume Properties
Accessible surface: 470.047	Positive charged surface: 278.54	Negative charged surface: 180.435	Volume: 233.125
Hydrophobic surface: 340.097	Hydrophilic surface: 129.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03376440
PUBCHEM-ZINC05763189