MMsINC Database Search


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MMsINC code: MMs02314301

Type: Neutral
Formula: C₂₃H₁₇N

SMILES:

[nH]1c2c(cccc2)c(c1-c1ccccc1)C=1Cc2c(C=1)cccc2

InChI:

InChI=1/C23H17N/c1-2-8-16(9-3-1)23-22(20-12-6-7-13-21(20)24-23)19-14-17-10-4-5-11-18(17)15-19/h1-14,24H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2971 kcal/mol

Physical Properties
Molecular Weight: 307.396 g/mol	logS: -6.82415	SlogP: 5.93157	Reactive groups: 0

Topological Properties
Globularity: 0.120878	Sterimol/B1: 2.41443	Sterimol/B2: 3.74855	Sterimol/B3: 4.15735
Sterimol/B4: 10.4501	Sterimol/L: 14.4265

Surface and Volume Properties
Accessible surface: 570.804	Positive charged surface: 319.111	Negative charged surface: 246.57	Volume: 318.5
Hydrophobic surface: 548.961	Hydrophilic surface: 21.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.