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MMsINC code: MMs01437163

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1N(CC(=O)NCCC)C(=O)N(c2ncn(c12)CC)Cc1ccccc1

InChI:

InChI=1/C19H23N5O3/c1-3-10-20-15(25)12-24-18(26)16-17(21-13-22(16)4-2)23(19(24)27)11-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.34189 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.48499	SlogP: 2.5444	Reactive groups: 0

Topological Properties
Globularity: 0.0768291	Sterimol/B1: 3.4311	Sterimol/B2: 3.97841	Sterimol/B3: 5.35947
Sterimol/B4: 7.67361	Sterimol/L: 17.9397

Surface and Volume Properties
Accessible surface: 646.7	Positive charged surface: 454.479	Negative charged surface: 192.221	Volume: 354.125
Hydrophobic surface: 488.065	Hydrophilic surface: 158.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01437164
ENAMINE-ZINC03430386