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COMGENEX-ZINC06711646

MMsINC code: MMs01191502

Type: Ionized
Formula: C₂₆H₂₄NO₂-

SMILES:

O=C([O-])CC(CCc1ccccc1)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C26H25NO2/c28-26(29)17-22(16-15-20-9-3-1-4-10-20)24-19-27(18-21-11-5-2-6-12-21)25-14-8-7-13-23(24)25/h1-14,19,22H,15-18H2,(H,28,29)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3155 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.483 g/mol	logS: -6.04253	SlogP: 4.81237	Reactive groups: 0

Topological Properties
Globularity: 0.119551	Sterimol/B1: 2.44314	Sterimol/B2: 4.66648	Sterimol/B3: 6.00111
Sterimol/B4: 7.0036	Sterimol/L: 18.4978

Surface and Volume Properties
Accessible surface: 670.36	Positive charged surface: 371.232	Negative charged surface: 296.611	Volume: 398.125
Hydrophobic surface: 583.356	Hydrophilic surface: 87.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01191501
COMGENEX-ZINC06711646