MMsINC Database Search


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MMsINC code: MMs02116936

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0299 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.74468	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0168856	Sterimol/B1: 2.9517	Sterimol/B2: 3.46514	Sterimol/B3: 3.70149
Sterimol/B4: 6.36821	Sterimol/L: 21.5886

Surface and Volume Properties
Accessible surface: 645.834	Positive charged surface: 436.355	Negative charged surface: 209.479	Volume: 337.625
Hydrophobic surface: 469.078	Hydrophilic surface: 176.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.