MMsINC Database Search


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MMsINC code: MMs00730176

Type: Neutral
Formula: C₂₉H₁₉N

SMILES:

n1(c2c(cc(cc2)C#Cc2ccccc2)c2cc(ccc12)C#Cc1ccccc1)C

InChI:

InChI=1/C29H19N/c1-30-28-18-16-24(14-12-22-8-4-2-5-9-22)20-26(28)27-21-25(17-19-29(27)30)15-13-23-10-6-3-7-11-23/h2-11,16-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4771 kcal/mol

Physical Properties
Molecular Weight: 381.478 g/mol	logS: -8.75487	SlogP: 6.49032	Reactive groups: 0

Topological Properties
Globularity: 0.00120553	Sterimol/B1: 1.969	Sterimol/B2: 2.1079	Sterimol/B3: 2.51261
Sterimol/B4: 12.0387	Sterimol/L: 21.3837

Surface and Volume Properties
Accessible surface: 742.088	Positive charged surface: 389.172	Negative charged surface: 341.519	Volume: 404.875
Hydrophobic surface: 742.088	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.