MMsINC Database Search


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MMsINC code: MMs00131945

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCCC1CNc1n2C=C(C=Cc2nc1-c1ccc(O)cc1)C

InChI:

InChI=1/C19H21N3O2/c1-13-4-9-17-21-18(14-5-7-15(23)8-6-14)19(22(17)12-13)20-11-16-3-2-10-24-16/h4-9,12,16,20,23H,2-3,10-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.056 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.46864	SlogP: 3.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0411944	Sterimol/B1: 3.09345	Sterimol/B2: 3.18399	Sterimol/B3: 3.51889
Sterimol/B4: 9.53357	Sterimol/L: 14.2193

Surface and Volume Properties
Accessible surface: 587.349	Positive charged surface: 380.011	Negative charged surface: 207.338	Volume: 317.875
Hydrophobic surface: 507.885	Hydrophilic surface: 79.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.