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ENAMINE-ZINC03885957

MMsINC code: MMs01527615

Type: Ionized
Formula: C₂₆H₂₇N₂O₂-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C26H28N2O2/c1-4-28(5-2)20-12-10-18(11-13-20)16-19-14-17(3)15-22-24(26(29)30)21-8-6-7-9-23(21)27-25(19)22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,29,30)/p-1/b19-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.514 g/mol	logS: -6.29112	SlogP: 4.56737	Reactive groups: 0

Topological Properties
Globularity: 0.0634851	Sterimol/B1: 2.40948	Sterimol/B2: 4.30022	Sterimol/B3: 5.96998
Sterimol/B4: 7.89033	Sterimol/L: 18.2707

Surface and Volume Properties
Accessible surface: 697.885	Positive charged surface: 436.295	Negative charged surface: 256.476	Volume: 409.625
Hydrophobic surface: 534.686	Hydrophilic surface: 163.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01527614
ENAMINE-ZINC03885957