MMsINC Database Search


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MMsINC code: MMs00189155

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1)C

InChI:

InChI=1/C23H20N4O/c1-15-8-13-21-20(14-15)22(17-6-4-3-5-7-17)27-23(26-21)25-19-11-9-18(10-12-19)24-16(2)28/h3-14H,1-2H3,(H,24,28)(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2649 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -7.43503	SlogP: 5.30722	Reactive groups: 0

Topological Properties
Globularity: 0.0203357	Sterimol/B1: 2.2939	Sterimol/B2: 2.3542	Sterimol/B3: 3.51545
Sterimol/B4: 9.28737	Sterimol/L: 19.3209

Surface and Volume Properties
Accessible surface: 650.398	Positive charged surface: 385.009	Negative charged surface: 258.258	Volume: 361.5
Hydrophobic surface: 544.298	Hydrophilic surface: 106.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.