MMsINC Database Search


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MMsINC code: MMs02800235

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccc(cc1)-c1ccccc1)C)C

InChI:

InChI=1/C23H22N4O/c1-15-21(26-17(3)28)13-22-23(24-15)27(16(2)25-22)14-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.427 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.38692	SlogP: 4.98824	Reactive groups: 0

Topological Properties
Globularity: 0.0753573	Sterimol/B1: 2.51768	Sterimol/B2: 3.34606	Sterimol/B3: 5.23302
Sterimol/B4: 8.45808	Sterimol/L: 19.0585

Surface and Volume Properties
Accessible surface: 647.363	Positive charged surface: 381.728	Negative charged surface: 255.469	Volume: 368.125
Hydrophobic surface: 564.385	Hydrophilic surface: 82.978

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.