MMsINC Database Search


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MMsINC code: MMs01527810

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H19NO2/c1-3-13(2)14-8-10-15(11-9-14)19-12-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-13H,3H2,1-2H3,(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3748 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.61803	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0363673	Sterimol/B1: 2.24873	Sterimol/B2: 4.59311	Sterimol/B3: 4.80693
Sterimol/B4: 5.35367	Sterimol/L: 17.4873

Surface and Volume Properties
Accessible surface: 569.476	Positive charged surface: 308.155	Negative charged surface: 250.073	Volume: 309.125
Hydrophobic surface: 429.873	Hydrophilic surface: 139.603

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:

MMs01527809
ENAMINE-ZINC03886284