MMsINC Database Search


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MMsINC code: MMs00718633

Type: Neutral
Formula: C₃₂H₂₂N₂

SMILES:

n1c2c(Cc3nc4c(cccc4)c(c3C2)-c2ccccc2)c(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C32H22N2/c1-3-11-21(12-4-1)31-23-15-7-9-17-27(23)33-29-20-26-30(19-25(29)31)34-28-18-10-8-16-24(28)32(26)22-13-5-2-6-14-22/h1-18H,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.004 kcal/mol

Physical Properties
Molecular Weight: 434.542 g/mol	logS: -9.68092	SlogP: 7.61194	Reactive groups: 0

Topological Properties
Globularity: 0.0595372	Sterimol/B1: 3.2338	Sterimol/B2: 3.55812	Sterimol/B3: 3.61956
Sterimol/B4: 9.76191	Sterimol/L: 15.4548

Surface and Volume Properties
Accessible surface: 706.8	Positive charged surface: 403.698	Negative charged surface: 291.594	Volume: 434.875
Hydrophobic surface: 672.143	Hydrophilic surface: 34.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.