MMsINC Database Search


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MMsINC code: MMs03635809

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

OC(CC(Nc1ccccc1)c1ccccc1)CCCC

InChI:

InChI=1/C19H25NO/c1-2-3-14-18(21)15-19(16-10-6-4-7-11-16)20-17-12-8-5-9-13-17/h4-13,18-21H,2-3,14-15H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5705 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -4.50789	SlogP: 4.8765	Reactive groups: 0

Topological Properties
Globularity: 0.111053	Sterimol/B1: 3.72648	Sterimol/B2: 3.94514	Sterimol/B3: 5.55365
Sterimol/B4: 6.10996	Sterimol/L: 15.2696

Surface and Volume Properties
Accessible surface: 589.257	Positive charged surface: 381.221	Negative charged surface: 208.036	Volume: 313.25
Hydrophobic surface: 523.776	Hydrophilic surface: 65.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.