MMsINC Database Search


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MMsINC code: MMs02815984

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2n(Cc2ccccc2)c1CC)C

InChI:

InChI=1/C20H21NO2/c1-3-18-17(12-20(22)23)16-11-14(2)9-10-19(16)21(18)13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3559 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.61709	SlogP: 3.11916	Reactive groups: 0

Topological Properties
Globularity: 0.130213	Sterimol/B1: 2.43919	Sterimol/B2: 2.63438	Sterimol/B3: 4.68652
Sterimol/B4: 8.38776	Sterimol/L: 14.2752

Surface and Volume Properties
Accessible surface: 555.578	Positive charged surface: 316.595	Negative charged surface: 234.246	Volume: 315.375
Hydrophobic surface: 449.875	Hydrophilic surface: 105.703

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

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

search links for this molecule:

Parent related molecule:

MMs02815983
PUBCHEM-ZINC01607085