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MMsINC code: MMs02583728

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O(c1cc2c(NC(C)=C(CN(Cc3ccccc3)CC)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C26H26N2O2/c1-3-28(17-20-10-6-4-7-11-20)18-24-19(2)27-25-15-14-22(16-23(25)26(24)29)30-21-12-8-5-9-13-21/h4-16H,3,17-18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.733 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.99912	SlogP: 6.1496	Reactive groups: 1

Topological Properties
Globularity: 0.155334	Sterimol/B1: 2.15059	Sterimol/B2: 5.89814	Sterimol/B3: 6.10591
Sterimol/B4: 7.14876	Sterimol/L: 16.6301

Surface and Volume Properties
Accessible surface: 693.354	Positive charged surface: 417.958	Negative charged surface: 275.396	Volume: 403.125
Hydrophobic surface: 623.153	Hydrophilic surface: 70.201

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

MMs02583729
OTAVA-ZINC04422173