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MMsINC code: MMs00331417

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C1CCCC1

InChI:

InChI=1/C19H19N3O/c23-19(13-6-1-2-7-13)20-15-9-5-8-14(12-15)18-21-16-10-3-4-11-17(16)22-18/h3-5,8-13H,1-2,6-7H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9441 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -6.03163	SlogP: 4.3586	Reactive groups: 0

Topological Properties
Globularity: 0.031732	Sterimol/B1: 3.2159	Sterimol/B2: 3.5267	Sterimol/B3: 3.71002
Sterimol/B4: 8.32717	Sterimol/L: 16.7329

Surface and Volume Properties
Accessible surface: 575.348	Positive charged surface: 372.469	Negative charged surface: 202.879	Volume: 304.125
Hydrophobic surface: 505.548	Hydrophilic surface: 69.8

Pharmacophoric Properties
Hydrogen bond donors: 3	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.