MMsINC Database Search


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MMsINC code: MMs00789773

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc2nccnc2cc1

InChI:

InChI=1/C23H18N4O/c1-2-27-21-6-4-3-5-17(21)18-14-16(8-10-22(18)27)26-23(28)15-7-9-19-20(13-15)25-12-11-24-19/h3-14H,2H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.729 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.01187	SlogP: 5.2763	Reactive groups: 0

Topological Properties
Globularity: 0.0151873	Sterimol/B1: 2.17543	Sterimol/B2: 2.68444	Sterimol/B3: 3.44126
Sterimol/B4: 8.07272	Sterimol/L: 19.108

Surface and Volume Properties
Accessible surface: 628.049	Positive charged surface: 380.591	Negative charged surface: 235.799	Volume: 353.375
Hydrophobic surface: 524.593	Hydrophilic surface: 103.456

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.