MMsINC Database Search


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MMsINC code: MMs02202039

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

O(CCCCCC)c1ccccc1CNc1ccccc1

InChI:

InChI=1/C19H25NO/c1-2-3-4-10-15-21-19-14-9-8-11-17(19)16-20-18-12-6-5-7-13-18/h5-9,11-14,20H,2-4,10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1737 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -5.07426	SlogP: 5.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0601503	Sterimol/B1: 3.45638	Sterimol/B2: 3.95559	Sterimol/B3: 4.67713
Sterimol/B4: 8.86693	Sterimol/L: 15.6646

Surface and Volume Properties
Accessible surface: 613.67	Positive charged surface: 416.951	Negative charged surface: 196.719	Volume: 311
Hydrophobic surface: 573.497	Hydrophilic surface: 40.173

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.