MMsINC Database Search


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MMsINC code: MMs02033223

Type: Neutral
Formula: C₂₃H₂₅N₇

SMILES:

n1c(NCc2ccccc2)c2c(nc1N1CCN(CC1)c1ccccc1)n(nc2)C

InChI:

InChI=1/C23H25N7/c1-28-22-20(17-25-28)21(24-16-18-8-4-2-5-9-18)26-23(27-22)30-14-12-29(13-15-30)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.071 kcal/mol

Physical Properties
Molecular Weight: 399.502 g/mol	logS: -5.50433	SlogP: 3.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0521546	Sterimol/B1: 2.27664	Sterimol/B2: 3.23871	Sterimol/B3: 4.19073
Sterimol/B4: 11.243	Sterimol/L: 19.0983

Surface and Volume Properties
Accessible surface: 709.173	Positive charged surface: 500.968	Negative charged surface: 202.645	Volume: 395.375
Hydrophobic surface: 628.218	Hydrophilic surface: 80.955

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.