MMsINC Database Search


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MMsINC code: MMs01532491

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1c2ncccc2ccc1C(N1CCCC1)c1ccncc1

InChI:

InChI=1/C19H19N3O/c23-19-16(6-5-14-4-3-9-21-17(14)19)18(22-12-1-2-13-22)15-7-10-20-11-8-15/h3-11,18,23H,1-2,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9644 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -2.54506	SlogP: 3.6161	Reactive groups: 0

Topological Properties
Globularity: 0.175908	Sterimol/B1: 3.94398	Sterimol/B2: 4.28408	Sterimol/B3: 4.81234
Sterimol/B4: 6.68512	Sterimol/L: 14.2899

Surface and Volume Properties
Accessible surface: 534.037	Positive charged surface: 401.372	Negative charged surface: 127.587	Volume: 302.625
Hydrophobic surface: 468.699	Hydrophilic surface: 65.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01532492
ENAMINE-ZINC04178865