MMsINC Database Search


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MMsINC code: MMs00842623

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C19H20N4O2/c24-18(21-13-14-4-3-9-20-12-14)15-7-10-23(11-8-15)19-22-16-5-1-2-6-17(16)25-19/h1-6,9,12,15H,7-8,10-11,13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0131 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.53523	SlogP: 3.022	Reactive groups: 0

Topological Properties
Globularity: 0.0335175	Sterimol/B1: 2.7736	Sterimol/B2: 3.23878	Sterimol/B3: 3.51897
Sterimol/B4: 6.23203	Sterimol/L: 19.5691

Surface and Volume Properties
Accessible surface: 617.875	Positive charged surface: 433.722	Negative charged surface: 184.153	Volume: 323
Hydrophobic surface: 508.132	Hydrophilic surface: 109.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.