MMsINC Database Search


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MMsINC code: MMs01251286

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-26-21-15-9-8-14-19(21)24-22(26)20(16-17-10-4-2-5-11-17)25-23(27)18-12-6-3-7-13-18/h2-15,20H,16H2,1H3,(H,25,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5002 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.27381	SlogP: 4.74177	Reactive groups: 0

Topological Properties
Globularity: 0.0997834	Sterimol/B1: 2.24593	Sterimol/B2: 4.61011	Sterimol/B3: 5.37064
Sterimol/B4: 7.9246	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 618.472	Positive charged surface: 372.303	Negative charged surface: 246.169	Volume: 357.375
Hydrophobic surface: 582.309	Hydrophilic surface: 36.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.