MMsINC Database Search


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MMsINC code: MMs00534991

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1O)\C=N\CCN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C19H20N2O3/c1-2-24-18-11-14(7-8-17(18)22)12-20-9-10-21-13-15-5-3-4-6-16(15)19(21)23/h3-8,11-12,22H,2,9-10,13H2,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.378 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.45828	SlogP: 3.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0158578	Sterimol/B1: 2.53421	Sterimol/B2: 2.75587	Sterimol/B3: 3.4003
Sterimol/B4: 7.86571	Sterimol/L: 19.4573

Surface and Volume Properties
Accessible surface: 623.321	Positive charged surface: 425.377	Negative charged surface: 197.945	Volume: 319.125
Hydrophobic surface: 483.44	Hydrophilic surface: 139.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.