MMsINC Database Search


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MMsINC code: MMs01397553

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C19H18N4O2/c24-18(14-4-2-1-3-5-14)22-8-10-23(11-9-22)19(25)15-6-7-16-17(12-15)21-13-20-16/h1-7,12-13H,8-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.775 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.82804	SlogP: 2.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0782566	Sterimol/B1: 2.60709	Sterimol/B2: 3.24097	Sterimol/B3: 3.34867
Sterimol/B4: 8.25766	Sterimol/L: 14.7922

Surface and Volume Properties
Accessible surface: 568.539	Positive charged surface: 371.193	Negative charged surface: 197.346	Volume: 314.125
Hydrophobic surface: 450.712	Hydrophilic surface: 117.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.