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MMsINC code: MMs03076411

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1Nc2c(N(c3ncccc13)C(=O)C1CCCN(C1)C)cccc2

InChI:

InChI=1/C19H20N4O2/c1-22-11-5-6-13(12-22)19(25)23-16-9-3-2-8-15(16)21-18(24)14-7-4-10-20-17(14)23/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,21,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.87 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.8892	SlogP: 2.6538	Reactive groups: 0

Topological Properties
Globularity: 0.25739	Sterimol/B1: 2.61141	Sterimol/B2: 5.28821	Sterimol/B3: 5.39426
Sterimol/B4: 6.86894	Sterimol/L: 14.119

Surface and Volume Properties
Accessible surface: 558.046	Positive charged surface: 385.158	Negative charged surface: 172.888	Volume: 317.75
Hydrophobic surface: 466.482	Hydrophilic surface: 91.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03076412
PUBCHEM-ZINC03795847