MMsINC Database Search


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MMsINC code: MMs02587599

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CN1CC(=O)C(c2[nH]c3c(n2)cccc3)=C1N

InChI:

InChI=1/C19H18N4O2/c1-25-13-8-6-12(7-9-13)10-23-11-16(24)17(18(23)20)19-21-14-4-2-3-5-15(14)22-19/h2-9H,10-11,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1412 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.1346	SlogP: 2.5501	Reactive groups: 1

Topological Properties
Globularity: 0.0954714	Sterimol/B1: 2.26344	Sterimol/B2: 2.84862	Sterimol/B3: 6.04983
Sterimol/B4: 6.53611	Sterimol/L: 17.8757

Surface and Volume Properties
Accessible surface: 586.3	Positive charged surface: 392.179	Negative charged surface: 194.121	Volume: 317.875
Hydrophobic surface: 450.304	Hydrophilic surface: 135.996

Pharmacophoric Properties
Hydrogen bond donors: 3	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.