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MMsINC code: MMs01193481

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)Cc1cccnc1)CNC(=O)CCC

InChI:

InChI=1/C19H20N4O3/c1-2-4-18(24)21-11-17-22-15-9-14(19(25)26)6-7-16(15)23(17)12-13-5-3-8-20-10-13/h3,5-10H,2,4,11-12H2,1H3,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6898 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.88005	SlogP: 3.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0931569	Sterimol/B1: 2.371	Sterimol/B2: 3.76495	Sterimol/B3: 5.34079
Sterimol/B4: 6.78631	Sterimol/L: 18.1657

Surface and Volume Properties
Accessible surface: 600.496	Positive charged surface: 396.196	Negative charged surface: 204.3	Volume: 335.5
Hydrophobic surface: 394.161	Hydrophilic surface: 206.335

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01193482
COMGENEX-ZINC06722821