MMsINC Database Search


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MMsINC code: MMs01194674

Type: Tautomer
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1cccc1C(=O)N(Cc1nccn1Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-28-20-11-9-18(10-12-20)16-25-14-13-24-22(25)17-26(19-6-3-2-4-7-19)23(27)21-8-5-15-29-21/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.51 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.91668	SlogP: 4.9128	Reactive groups: 0

Topological Properties
Globularity: 0.0967219	Sterimol/B1: 3.92017	Sterimol/B2: 4.26714	Sterimol/B3: 4.42237
Sterimol/B4: 7.42807	Sterimol/L: 17.966

Surface and Volume Properties
Accessible surface: 629.199	Positive charged surface: 409.265	Negative charged surface: 219.934	Volume: 371.75
Hydrophobic surface: 565.992	Hydrophilic surface: 63.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01194673
COMGENEX-ZINC06723932