MMsINC Database Search


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MMsINC code: MMs02521407

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C18H19N3O3/c1-13-5-6-16-15(10-13)21(18(23)12-24-16)9-7-17(22)20-11-14-4-2-3-8-19-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2483 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.87129	SlogP: 2.08832	Reactive groups: 0

Topological Properties
Globularity: 0.0735339	Sterimol/B1: 2.08115	Sterimol/B2: 3.43149	Sterimol/B3: 4.36919
Sterimol/B4: 8.6752	Sterimol/L: 16.3778

Surface and Volume Properties
Accessible surface: 597.151	Positive charged surface: 395.864	Negative charged surface: 201.287	Volume: 311.125
Hydrophobic surface: 485.048	Hydrophilic surface: 112.103

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: no related molecules available.