MMsINC Database Search


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MMsINC code: MMs00690275

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O=C(NCCc1ccccc1)c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C23H19NO/c25-23(24-18-17-20-9-5-2-6-10-20)22-15-13-21(14-16-22)12-11-19-7-3-1-4-8-19/h1-10,13-16H,17-18H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0903 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -6.03008	SlogP: 4.05888	Reactive groups: 0

Topological Properties
Globularity: 0.0167635	Sterimol/B1: 3.61737	Sterimol/B2: 3.6175	Sterimol/B3: 4.06947
Sterimol/B4: 4.70537	Sterimol/L: 23.248

Surface and Volume Properties
Accessible surface: 665.907	Positive charged surface: 361.865	Negative charged surface: 304.042	Volume: 341.875
Hydrophobic surface: 621.649	Hydrophilic surface: 44.258

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.