MMsINC Database Search


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MMsINC code: MMs01766978

Type: Neutral
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)c1cccc(C)c1C)cccc2

InChI:

InChI=1/C26H24N2O2/c1-17-8-6-11-21(14-17)26(30)28(24-13-7-9-18(2)19(24)3)16-22-15-20-10-4-5-12-23(20)27-25(22)29/h4-15H,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.05 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -6.99143	SlogP: 5.29436	Reactive groups: 0

Topological Properties
Globularity: 0.158178	Sterimol/B1: 3.17107	Sterimol/B2: 3.29927	Sterimol/B3: 5.12853
Sterimol/B4: 7.90269	Sterimol/L: 16.7855

Surface and Volume Properties
Accessible surface: 627.436	Positive charged surface: 381.177	Negative charged surface: 246.258	Volume: 394.625
Hydrophobic surface: 548.147	Hydrophilic surface: 79.289

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: 1

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Ions/Tautomers related molecules: no related molecules available.