MMsINC Database Search


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MMsINC code: MMs00266577

Type: Tautomer
Formula: C₂₉H₂₄N₂

SMILES:

[nH]1c(c(nc1-c1ccc(cc1)-c1ccccc1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C29H24N2/c1-20-13-14-26(19-21(20)2)28-27(24-11-7-4-8-12-24)30-29(31-28)25-17-15-23(16-18-25)22-9-5-3-6-10-22/h3-19H,1-2H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.978 kcal/mol

Physical Properties
Molecular Weight: 400.525 g/mol	logS: -10.8393	SlogP: 7.69454	Reactive groups: 0

Topological Properties
Globularity: 0.0179255	Sterimol/B1: 2.51646	Sterimol/B2: 3.28708	Sterimol/B3: 3.84099
Sterimol/B4: 9.75273	Sterimol/L: 20.1978

Surface and Volume Properties
Accessible surface: 726.85	Positive charged surface: 395.611	Negative charged surface: 319.311	Volume: 416.25
Hydrophobic surface: 708.087	Hydrophilic surface: 18.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00266576
ASINEX-ZINC02261978