MMsINC Database Search


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MMsINC code: MMs03820708

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H21N3O2/c23-19(22-8-10-24-11-9-22)16-5-7-18(20-13-16)21-17-6-4-14-2-1-3-15(14)12-17/h4-7,12-13H,1-3,8-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.853 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.75096	SlogP: 2.78624	Reactive groups: 0

Topological Properties
Globularity: 0.0316413	Sterimol/B1: 2.86359	Sterimol/B2: 3.92394	Sterimol/B3: 3.95539
Sterimol/B4: 5.5908	Sterimol/L: 17.8249

Surface and Volume Properties
Accessible surface: 575.025	Positive charged surface: 425.234	Negative charged surface: 149.79	Volume: 313.875
Hydrophobic surface: 498.163	Hydrophilic surface: 76.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.