MMsINC Database Search


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MMsINC code: MMs03071931

Type: Ionized
Formula: C₂₃H₂₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H25NO2/c1-5-15(4)18-10-11-21-19(12-18)20(23(25)26)13-22(24-21)17-8-6-16(7-9-17)14(2)3/h6-15H,5H2,1-4H3,(H,25,26)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0392 kcal/mol

Physical Properties
Molecular Weight: 346.45 g/mol	logS: -8.12239	SlogP: 4.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0379113	Sterimol/B1: 2.46922	Sterimol/B2: 3.65778	Sterimol/B3: 5.12721
Sterimol/B4: 6.42118	Sterimol/L: 19.7417

Surface and Volume Properties
Accessible surface: 654.06	Positive charged surface: 390.26	Negative charged surface: 253.428	Volume: 361.875
Hydrophobic surface: 478.027	Hydrophilic surface: 176.033

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

search links for this molecule:

Parent related molecule:

MMs03071930
PUBCHEM-ZINC03757369