MMsINC Database Search


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MMsINC code: MMs03412641

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(N)Cc1cc2CCCCc2cc1

InChI:

InChI=1/C12H15NO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h5-7H,1-4,8H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5994 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -3.57471	SlogP: 1.59311	Reactive groups: 0

Topological Properties
Globularity: 0.0719812	Sterimol/B1: 2.59996	Sterimol/B2: 2.76969	Sterimol/B3: 3.62156
Sterimol/B4: 5.54592	Sterimol/L: 12.9501

Surface and Volume Properties
Accessible surface: 407.47	Positive charged surface: 294.253	Negative charged surface: 113.216	Volume: 198.25
Hydrophobic surface: 301.583	Hydrophilic surface: 105.887

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.