MMsINC Database Search


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MMsINC code: MMs00739502

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1cc(ccc1)C#Cc1ccccc1

InChI:

InChI=1/C23H19NO/c1-17-11-14-22(15-18(17)2)24-23(25)21-10-6-9-20(16-21)13-12-19-7-4-3-5-8-19/h3-11,14-16H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0088 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -6.97241	SlogP: 4.95555	Reactive groups: 0

Topological Properties
Globularity: 0.0123805	Sterimol/B1: 2.56458	Sterimol/B2: 3.58088	Sterimol/B3: 3.82262
Sterimol/B4: 7.39838	Sterimol/L: 20.4154

Surface and Volume Properties
Accessible surface: 647.141	Positive charged surface: 348.007	Negative charged surface: 299.134	Volume: 340.625
Hydrophobic surface: 609.017	Hydrophilic surface: 38.124

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.