MMsINC Database Search


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MMsINC code: MMs03818371

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(N1N(CCC1)C(=O)C\C=C\C)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H23N3O2/c1-3-4-10-18(23)21-11-7-12-22(21)19(24)13-16-14(2)20-17-9-6-5-8-15(16)17/h3-6,8-9,20H,7,10-13H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.216 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.64089	SlogP: 2.96089	Reactive groups: 0

Topological Properties
Globularity: 0.196589	Sterimol/B1: 2.04798	Sterimol/B2: 5.20548	Sterimol/B3: 5.22041
Sterimol/B4: 9.7693	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 618.768	Positive charged surface: 421.881	Negative charged surface: 193.227	Volume: 329.875
Hydrophobic surface: 528.818	Hydrophilic surface: 89.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.