MMsINC Database Search


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MMsINC code: MMs00962129

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H22N4O/c28-22(25-16-18-8-3-1-4-9-18)14-13-21-26-20-12-7-15-24-23(20)27(21)17-19-10-5-2-6-11-19/h1-12,15H,13-14,16-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1093 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.13465	SlogP: 4.26137	Reactive groups: 0

Topological Properties
Globularity: 0.0662423	Sterimol/B1: 2.95903	Sterimol/B2: 5.0405	Sterimol/B3: 5.58996
Sterimol/B4: 6.51077	Sterimol/L: 17.9195

Surface and Volume Properties
Accessible surface: 675.254	Positive charged surface: 426.24	Negative charged surface: 249.013	Volume: 372.625
Hydrophobic surface: 589.992	Hydrophilic surface: 85.262

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.