MMsINC Database Search


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MMsINC code: MMs00962066

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.059 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.24099	SlogP: 4.32587	Reactive groups: 0

Topological Properties
Globularity: 0.0518795	Sterimol/B1: 2.35115	Sterimol/B2: 2.87502	Sterimol/B3: 4.72195
Sterimol/B4: 11.9159	Sterimol/L: 17.056

Surface and Volume Properties
Accessible surface: 690.657	Positive charged surface: 457.963	Negative charged surface: 232.694	Volume: 377.625
Hydrophobic surface: 602.362	Hydrophilic surface: 88.295

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.