MMsINC Database Search


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MMsINC code: MMs00413898

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(NCCNc1nc2c(cc1C#N)c(cc(c2)C)C)c1cc(ccc1)C

InChI:

InChI=1/C22H22N4O/c1-14-5-4-6-17(10-14)22(27)25-8-7-24-21-18(13-23)12-19-16(3)9-15(2)11-20(19)26-21/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0615 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.7943	SlogP: 3.87364	Reactive groups: 0

Topological Properties
Globularity: 0.00558608	Sterimol/B1: 2.37885	Sterimol/B2: 2.5124	Sterimol/B3: 5.71138
Sterimol/B4: 6.78014	Sterimol/L: 20.5304

Surface and Volume Properties
Accessible surface: 680.372	Positive charged surface: 405.689	Negative charged surface: 269.373	Volume: 362.625
Hydrophobic surface: 533.281	Hydrophilic surface: 147.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.