MMsINC Database Search


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MMsINC code: MMs02031496

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

o1cccc1C(=O)Nc1cc(C#N)c(N2CCN(CC2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H22N4O3/c1-29-20-7-5-19(6-8-20)26-10-12-27(13-11-26)21-9-4-18(15-17(21)16-24)25-23(28)22-3-2-14-30-22/h2-9,14-15H,10-13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.07 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.30575	SlogP: 3.73878	Reactive groups: 0

Topological Properties
Globularity: 0.0272613	Sterimol/B1: 2.93647	Sterimol/B2: 3.15412	Sterimol/B3: 4.87862
Sterimol/B4: 5.14634	Sterimol/L: 23.7051

Surface and Volume Properties
Accessible surface: 695.077	Positive charged surface: 436.174	Negative charged surface: 258.903	Volume: 384.625
Hydrophobic surface: 541.01	Hydrophilic surface: 154.067

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.