MMsINC Database Search


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MMsINC code: MMs01060935

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)Nc1cc(ccc1)C)Cc1cccnc1

InChI:

InChI=1/C23H20N4O2/c1-15-5-3-7-18(11-15)26-22(28)19-12-20-21(25-16(19)2)8-10-27(23(20)29)14-17-6-4-9-24-13-17/h3-13H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.549 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -3.98183	SlogP: 4.23884	Reactive groups: 0

Topological Properties
Globularity: 0.0578209	Sterimol/B1: 2.36714	Sterimol/B2: 2.55087	Sterimol/B3: 5.43598
Sterimol/B4: 9.2125	Sterimol/L: 18.1623

Surface and Volume Properties
Accessible surface: 652.539	Positive charged surface: 417.106	Negative charged surface: 235.432	Volume: 369.125
Hydrophobic surface: 560.933	Hydrophilic surface: 91.606

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.