MMsINC Database Search


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MMsINC code: MMs03824716

Type: Ionized
Formula: C₁₈H₁₇N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1Cc1ccccc1)cccc2)CC

InChI:

InChI=1/C18H18N2O2/c1-2-15(18(21)22)20-16-11-7-6-10-14(16)19-17(20)12-13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5873 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -4.11861	SlogP: 2.42357	Reactive groups: 0

Topological Properties
Globularity: 0.209051	Sterimol/B1: 2.47996	Sterimol/B2: 3.77498	Sterimol/B3: 6.22347
Sterimol/B4: 6.3815	Sterimol/L: 13.5778

Surface and Volume Properties
Accessible surface: 503.601	Positive charged surface: 282.09	Negative charged surface: 221.511	Volume: 292.875
Hydrophobic surface: 399.462	Hydrophilic surface: 104.139

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:

MMs03824715
PUBCHEM-ZINC06621352