MMsINC Database Search


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MMsINC code: MMs02523395

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1cc2CCCc2cc1

InChI:

InChI=1/C19H21N3O2/c23-19(22-9-11-24-12-10-22)17-5-2-8-20-18(17)21-16-7-6-14-3-1-4-15(14)13-16/h2,5-8,13H,1,3-4,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.811 kcal/mol

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

Topological Properties
Globularity: 0.0842621	Sterimol/B1: 2.42028	Sterimol/B2: 3.1239	Sterimol/B3: 4.81821
Sterimol/B4: 8.45596	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 576.847	Positive charged surface: 431.855	Negative charged surface: 144.993	Volume: 317.375
Hydrophobic surface: 523.83	Hydrophilic surface: 53.017

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.