MMsINC Database Search


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MMsINC code: MMs00455350

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C1CC1

InChI:

InChI=1/C19H19N3O/c23-19(14-10-11-14)22-17(12-13-6-2-1-3-7-13)18-20-15-8-4-5-9-16(15)21-18/h1-9,14,17H,10-12H2,(H,20,21)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9167 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.92076	SlogP: 3.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0501946	Sterimol/B1: 2.95862	Sterimol/B2: 3.30198	Sterimol/B3: 3.49004
Sterimol/B4: 7.74468	Sterimol/L: 15.915

Surface and Volume Properties
Accessible surface: 558.22	Positive charged surface: 326.829	Negative charged surface: 231.391	Volume: 308.625
Hydrophobic surface: 465.222	Hydrophilic surface: 92.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.