MMsINC Database Search


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MMsINC code: MMs03587991

Type: Neutral
Formula: C₁₉H₂₆N₄O₃

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N/CCCN(C)C)/CC

InChI:

InChI=1/C19H26N4O3/c1-5-15(20-11-6-12-22(3)4)16-17(24)21-19(26)23(18(16)25)14-9-7-13(2)8-10-14/h7-10,25H,5-6,11-12H2,1-4H3,(H,21,24,26)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9024 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -3.31263	SlogP: 2.62352	Reactive groups: 0

Topological Properties
Globularity: 0.238933	Sterimol/B1: 2.02185	Sterimol/B2: 2.45533	Sterimol/B3: 7.09209
Sterimol/B4: 10.3808	Sterimol/L: 13.4924

Surface and Volume Properties
Accessible surface: 631.573	Positive charged surface: 455.958	Negative charged surface: 175.614	Volume: 354.625
Hydrophobic surface: 478.35	Hydrophilic surface: 153.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03587993
PUBCHEM-ZINC06186917