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COMGENEX-ZINC05097085

MMsINC code: MMs01174891

Type: Tautomer
Formula: C₂₄H₃₄N₂O₃

SMILES:

o1c(ccc1CN(Cc1ccccc1C)C1CCCCC1)C(=O)NCCCOC

InChI:

InChI=1/C24H34N2O3/c1-19-9-6-7-10-20(19)17-26(21-11-4-3-5-12-21)18-22-13-14-23(29-22)24(27)25-15-8-16-28-2/h6-7,9-10,13-14,21H,3-5,8,11-12,15-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.547 g/mol	logS: -5.36432	SlogP: 5.22202	Reactive groups: 0

Topological Properties
Globularity: 0.0734696	Sterimol/B1: 2.15083	Sterimol/B2: 5.68622	Sterimol/B3: 5.97305
Sterimol/B4: 6.14554	Sterimol/L: 20.1621

Surface and Volume Properties
Accessible surface: 727.896	Positive charged surface: 531.674	Negative charged surface: 196.221	Volume: 415.5
Hydrophobic surface: 657.402	Hydrophilic surface: 70.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01174890
COMGENEX-ZINC05097085