MMsINC Database Search


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MMsINC code: MMs02008157

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C23H22N4O2/c1-2-3-14-29-20-10-8-17(9-11-20)22(28)25-19-7-4-6-18(15-19)21-16-27-13-5-12-24-23(27)26-21/h4-13,15-16H,2-3,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.772 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -6.52285	SlogP: 5.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0145116	Sterimol/B1: 2.58368	Sterimol/B2: 4.16483	Sterimol/B3: 5.30852
Sterimol/B4: 6.78606	Sterimol/L: 23.3646

Surface and Volume Properties
Accessible surface: 704.531	Positive charged surface: 439.633	Negative charged surface: 264.898	Volume: 380.75
Hydrophobic surface: 547.531	Hydrophilic surface: 157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.