MMsINC Database Search


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MMsINC code: MMs03013629

Type: Neutral
Formula: C₂₉H₂₄N₂O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)Cn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C29H24N2O/c32-29(30-26-17-9-7-15-24(26)19-22-11-3-1-4-12-22)21-31-27-18-10-8-16-25(27)20-28(31)23-13-5-2-6-14-23/h1-18,20H,19,21H2,(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.507 kcal/mol

Physical Properties
Molecular Weight: 416.524 g/mol	logS: -7.76333	SlogP: 6.80417	Reactive groups: 0

Topological Properties
Globularity: 0.126015	Sterimol/B1: 2.53954	Sterimol/B2: 4.45743	Sterimol/B3: 6.07171
Sterimol/B4: 8.9078	Sterimol/L: 16.2136

Surface and Volume Properties
Accessible surface: 690.213	Positive charged surface: 365.542	Negative charged surface: 319.152	Volume: 424.125
Hydrophobic surface: 669.319	Hydrophilic surface: 20.894

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.