MMsINC Database Search


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MMsINC code: MMs00766609

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C23H21N3O2/c1-3-28-21-7-5-4-6-19(21)23(27)24-18-10-8-17(9-11-18)20-15-26-13-12-16(2)14-22(26)25-20/h4-15H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.931 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.68888	SlogP: 5.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0135118	Sterimol/B1: 2.21993	Sterimol/B2: 2.44479	Sterimol/B3: 3.50311
Sterimol/B4: 8.76607	Sterimol/L: 21.1197

Surface and Volume Properties
Accessible surface: 674.73	Positive charged surface: 403.717	Negative charged surface: 271.013	Volume: 365.75
Hydrophobic surface: 592.662	Hydrophilic surface: 82.068

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

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Ions/Tautomers related molecules: no related molecules available.