MMsINC Database Search


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MMsINC code: MMs00909859

Type: Neutral
Formula: C₂₄H₁₇N

SMILES:

n1c-2c(cc3c1cccc3)/C(/c1cc(ccc1-2)C)=C/c1ccccc1

InChI:

InChI=1/C24H17N/c1-16-11-12-19-20(13-16)21(14-17-7-3-2-4-8-17)22-15-18-9-5-6-10-23(18)25-24(19)22/h2-15H,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.813 kcal/mol

Physical Properties
Molecular Weight: 319.407 g/mol	logS: -7.53524	SlogP: 5.92981	Reactive groups: 0

Topological Properties
Globularity: 0.0371391	Sterimol/B1: 3.19514	Sterimol/B2: 3.40482	Sterimol/B3: 5.79107
Sterimol/B4: 6.93593	Sterimol/L: 14.8874

Surface and Volume Properties
Accessible surface: 560.955	Positive charged surface: 313.466	Negative charged surface: 237.829	Volume: 327.875
Hydrophobic surface: 536.81	Hydrophilic surface: 24.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.