MMsINC Database Search


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MMsINC code: MMs00964243

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C23H21N3O2/c1-2-16-8-3-5-11-20(16)25-22-14-19(18-10-4-6-12-21(18)26-22)23(27)24-15-17-9-7-13-28-17/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4756 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.24629	SlogP: 5.33017	Reactive groups: 0

Topological Properties
Globularity: 0.0355218	Sterimol/B1: 2.31429	Sterimol/B2: 2.83665	Sterimol/B3: 3.63183
Sterimol/B4: 11.6702	Sterimol/L: 16.5537

Surface and Volume Properties
Accessible surface: 665.823	Positive charged surface: 372.338	Negative charged surface: 288.37	Volume: 363
Hydrophobic surface: 565.885	Hydrophilic surface: 99.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.