MMsINC Database Search


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MMsINC code: MMs01060899

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)NCc1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C24H22N4O2/c1-16-5-7-18(8-6-16)14-26-23(29)20-12-21-22(27-17(20)2)9-11-28(24(21)30)15-19-4-3-10-25-13-19/h3-13H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2803 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -3.92587	SlogP: 4.18294	Reactive groups: 0

Topological Properties
Globularity: 0.0708273	Sterimol/B1: 2.28021	Sterimol/B2: 3.15659	Sterimol/B3: 4.73517
Sterimol/B4: 10.6639	Sterimol/L: 17.5213

Surface and Volume Properties
Accessible surface: 688.765	Positive charged surface: 447.218	Negative charged surface: 241.546	Volume: 386.375
Hydrophobic surface: 584.799	Hydrophilic surface: 103.966

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.