MMsINC Database Search


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MMsINC code: MMs00744915

Type: Neutral
Formula: C₂₇H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)C(c1ccccc1)c1ccccc1)cc2

InChI:

InChI=1/C27H20N2O2/c30-26(25(19-10-4-1-5-11-19)20-12-6-2-7-13-20)28-22-16-17-24-23(18-22)29-27(31-24)21-14-8-3-9-15-21/h1-18,25H,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.404 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -8.37447	SlogP: 6.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0480732	Sterimol/B1: 4.04738	Sterimol/B2: 4.04896	Sterimol/B3: 5.44679
Sterimol/B4: 6.53868	Sterimol/L: 18.9348

Surface and Volume Properties
Accessible surface: 701.756	Positive charged surface: 389.672	Negative charged surface: 312.084	Volume: 396.125
Hydrophobic surface: 640.5	Hydrophilic surface: 61.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.