MMsINC Database Search


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MMsINC code: MMs01195484

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC

InChI:

InChI=1/C21H23NO2/c1-3-15-11-8-12-17-19(14-22(4-2)21(15)17)18(13-20(23)24)16-9-6-5-7-10-16/h5-12,14,18H,3-4,13H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0854 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -4.38739	SlogP: 3.76187	Reactive groups: 0

Topological Properties
Globularity: 0.225165	Sterimol/B1: 4.15554	Sterimol/B2: 5.08944	Sterimol/B3: 5.65717
Sterimol/B4: 5.72431	Sterimol/L: 13.9112

Surface and Volume Properties
Accessible surface: 577.818	Positive charged surface: 334.347	Negative charged surface: 240.772	Volume: 334.375
Hydrophobic surface: 446.067	Hydrophilic surface: 131.751

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:

MMs01195483
COMGENEX-ZINC06724896