MMsINC Database Search


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MMsINC code: MMs01034602

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C23H22N4O2/c1-17-21(22(28)24-16-18-9-8-12-20(15-18)29-2)23(26-13-6-7-14-26)27(25-17)19-10-4-3-5-11-19/h3-15H,16H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.504 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.28894	SlogP: 4.17642	Reactive groups: 0

Topological Properties
Globularity: 0.0936764	Sterimol/B1: 2.22121	Sterimol/B2: 3.46981	Sterimol/B3: 4.55778
Sterimol/B4: 9.12683	Sterimol/L: 17.7855

Surface and Volume Properties
Accessible surface: 666.877	Positive charged surface: 396.383	Negative charged surface: 270.494	Volume: 381.625
Hydrophobic surface: 582.515	Hydrophilic surface: 84.362

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.