MMsINC Database Search


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MMsINC code: MMs03106521

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CCN1c2ncncc2N=C(CCc2ccccc2)C1=O

InChI:

InChI=1/C23H22N4O2/c1-29-21-10-6-5-9-18(21)13-14-27-22-20(15-24-16-25-22)26-19(23(27)28)12-11-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.046 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.89062	SlogP: 3.77974	Reactive groups: 0

Topological Properties
Globularity: 0.0319963	Sterimol/B1: 3.46248	Sterimol/B2: 3.70419	Sterimol/B3: 4.92763
Sterimol/B4: 7.36344	Sterimol/L: 18.9873

Surface and Volume Properties
Accessible surface: 668.922	Positive charged surface: 460.692	Negative charged surface: 208.23	Volume: 378.125
Hydrophobic surface: 577.393	Hydrophilic surface: 91.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.