MMsINC Database Search


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MMsINC code: MMs02729375

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)Nc1ccc(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C23H24N4O2/c1-17-8-10-20(11-9-17)26-22(28)12-13-27(16-19-6-4-3-5-7-19)23(29)21-15-24-18(2)14-25-21/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.064 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -3.49522	SlogP: 4.03104	Reactive groups: 0

Topological Properties
Globularity: 0.0769808	Sterimol/B1: 2.98664	Sterimol/B2: 3.96332	Sterimol/B3: 4.58228
Sterimol/B4: 9.73883	Sterimol/L: 18.1678

Surface and Volume Properties
Accessible surface: 696.097	Positive charged surface: 445.501	Negative charged surface: 250.596	Volume: 386
Hydrophobic surface: 611.905	Hydrophilic surface: 84.192

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.