MMsINC Database Search


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MMsINC code: MMs01495440

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC(=O)NC(=O)NCCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H19N3O3/c1-2-11-21-19(24)22-18(23)13-25-17-9-7-16(8-10-17)15-5-3-14(12-20)4-6-15/h3-10H,2,11,13H2,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7821 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.14265	SlogP: 2.83988	Reactive groups: 0

Topological Properties
Globularity: 0.00389042	Sterimol/B1: 2.37556	Sterimol/B2: 2.37627	Sterimol/B3: 3.85779
Sterimol/B4: 4.91418	Sterimol/L: 24.2649

Surface and Volume Properties
Accessible surface: 636.027	Positive charged surface: 368.402	Negative charged surface: 256.554	Volume: 326.25
Hydrophobic surface: 423.517	Hydrophilic surface: 212.51

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.