MMsINC Database Search


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MMsINC code: MMs01180002

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O1CCc2cc(ccc12)CNCc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-2-4-15(5-3-1)19-21-13-17(22-19)12-20-11-14-6-7-18-16(10-14)8-9-23-18/h1-7,10,13,20H,8-9,11-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.078 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.57033	SlogP: 3.83417	Reactive groups: 0

Topological Properties
Globularity: 0.0818264	Sterimol/B1: 2.66382	Sterimol/B2: 3.57225	Sterimol/B3: 4.64669
Sterimol/B4: 6.46272	Sterimol/L: 18.3943

Surface and Volume Properties
Accessible surface: 595.608	Positive charged surface: 394.614	Negative charged surface: 200.994	Volume: 310.5
Hydrophobic surface: 505.807	Hydrophilic surface: 89.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01180003
COMGENEX-ZINC06677547