MMsINC Database Search


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MMsINC code: MMs03331539

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C/1N(CN2CCCCC2)C(=O)N\C\1=C\c1ccccc1

InChI:

InChI=1/C16H19N3O2/c20-15-14(11-13-7-3-1-4-8-13)17-16(21)19(15)12-18-9-5-2-6-10-18/h1,3-4,7-8,11H,2,5-6,9-10,12H2,(H,17,21)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0396 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.7313	SlogP: 2.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0770922	Sterimol/B1: 2.43824	Sterimol/B2: 3.4392	Sterimol/B3: 3.81575
Sterimol/B4: 7.19214	Sterimol/L: 15.0874

Surface and Volume Properties
Accessible surface: 521.279	Positive charged surface: 362.791	Negative charged surface: 158.488	Volume: 278.875
Hydrophobic surface: 427.571	Hydrophilic surface: 93.708

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.