MMsINC Database Search


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MMsINC code: MMs01048275

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H22N4O2/c1-12-5-7-15(8-6-12)23-18-17(14(3)22-23)16(11-13(2)21-18)19(24)20-9-10-25-4/h5-8,11H,9-10H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0285 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.75386	SlogP: 2.72196	Reactive groups: 0

Topological Properties
Globularity: 0.0276095	Sterimol/B1: 2.71776	Sterimol/B2: 3.56866	Sterimol/B3: 4.92055
Sterimol/B4: 6.18569	Sterimol/L: 19.4629

Surface and Volume Properties
Accessible surface: 636.076	Positive charged surface: 445.942	Negative charged surface: 184.437	Volume: 335.625
Hydrophobic surface: 587.66	Hydrophilic surface: 48.416

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.