MMsINC Database Search


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MMsINC code: MMs00067823

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N1CCCCC1)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O/c23-19(22-12-6-1-7-13-22)15-9-3-2-8-14(15)18-20-16-10-4-5-11-17(16)21-18/h2-5,8-11H,1,6-7,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5658 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.28453	SlogP: 3.856	Reactive groups: 0

Topological Properties
Globularity: 0.111795	Sterimol/B1: 2.50329	Sterimol/B2: 3.55718	Sterimol/B3: 4.04891
Sterimol/B4: 9.67684	Sterimol/L: 13.3136

Surface and Volume Properties
Accessible surface: 537.336	Positive charged surface: 349.079	Negative charged surface: 188.257	Volume: 300.5
Hydrophobic surface: 491.64	Hydrophilic surface: 45.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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.