MMsINC Database Search


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MMsINC code: MMs01130764

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1ccccc1)CN

InChI:

InChI=1/C19H19N3O/c20-12-17(23)22-11-10-15-14-8-4-5-9-16(14)21-18(15)19(22)13-6-2-1-3-7-13/h1-9,19,21H,10-12,20H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0407 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.51097	SlogP: 2.69617	Reactive groups: 0

Topological Properties
Globularity: 0.174498	Sterimol/B1: 2.41495	Sterimol/B2: 3.2554	Sterimol/B3: 4.67185
Sterimol/B4: 9.1249	Sterimol/L: 14.0663

Surface and Volume Properties
Accessible surface: 546.106	Positive charged surface: 343.972	Negative charged surface: 196.38	Volume: 302.125
Hydrophobic surface: 428.833	Hydrophilic surface: 117.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01130765
COMGENEX-ZINC04219641