MMsINC Database Search


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MMsINC code: MMs03019170

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(c1ccccc1)c1nc(nc2c1cccc2)N1CCN(CC1)C

InChI:

InChI=1/C19H20N4O/c1-22-11-13-23(14-12-22)19-20-17-10-6-5-9-16(17)18(21-19)24-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.877 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.80427	SlogP: 3.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0849846	Sterimol/B1: 3.45585	Sterimol/B2: 3.82802	Sterimol/B3: 4.68495
Sterimol/B4: 8.09754	Sterimol/L: 14.875

Surface and Volume Properties
Accessible surface: 570.803	Positive charged surface: 410.67	Negative charged surface: 154.189	Volume: 319.375
Hydrophobic surface: 528.804	Hydrophilic surface: 41.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03019171
PUBCHEM-ZINC03602061