MMsINC Database Search


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MMsINC code: MMs03110084

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CNc1ncnc2c1cc(cc2)-c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.001 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.53718	SlogP: 5.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0913307	Sterimol/B1: 3.3655	Sterimol/B2: 4.52943	Sterimol/B3: 5.19803
Sterimol/B4: 9.0757	Sterimol/L: 16.7665

Surface and Volume Properties
Accessible surface: 661.856	Positive charged surface: 442.328	Negative charged surface: 202.48	Volume: 365.5
Hydrophobic surface: 570.012	Hydrophilic surface: 91.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.