MMsINC Database Search


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MMsINC code: MMs01763890

Type: Neutral
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ccccc1C)c1ccc(cc1)C)C

InChI:

InChI=1/C26H24N2O2/c1-17-9-12-22(13-10-17)28(26(30)23-7-5-4-6-19(23)3)16-21-15-20-11-8-18(2)14-24(20)27-25(21)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)=112.492 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -7.30488	SlogP: 5.29436	Reactive groups: 0

Topological Properties
Globularity: 0.132107	Sterimol/B1: 2.37493	Sterimol/B2: 2.52325	Sterimol/B3: 6.00693
Sterimol/B4: 9.26397	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 653.129	Positive charged surface: 408.362	Negative charged surface: 244.767	Volume: 398.5
Hydrophobic surface: 580.776	Hydrophilic surface: 72.353

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.