MMsINC Database Search


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MMsINC code: MMs01031097

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2nccc(c2)C)-c2cc(ccc12)C

InChI:

InChI=1/C19H18N4O2/c1-12-3-4-16-15(7-12)19-14(11-25-16)9-21-23(19)10-18(24)22-17-8-13(2)5-6-20-17/h3-9H,10-11H2,1-2H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1879 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.28028	SlogP: 3.62584	Reactive groups: 0

Topological Properties
Globularity: 0.0948916	Sterimol/B1: 2.31066	Sterimol/B2: 3.61451	Sterimol/B3: 4.90081
Sterimol/B4: 9.41347	Sterimol/L: 15.689

Surface and Volume Properties
Accessible surface: 590.874	Positive charged surface: 405.803	Negative charged surface: 185.072	Volume: 319.875
Hydrophobic surface: 494.929	Hydrophilic surface: 95.945

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.