MMsINC Database Search


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MMsINC code: MMs03591986

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1ccc(cc1OC)\C=C/C

InChI:

InChI=1/C22H24N2O3/c1-3-8-17-11-12-20(21(15-17)26-2)27-14-7-6-13-24-16-23-19-10-5-4-9-18(19)22(24)25/h3-5,8-12,15-16H,6-7,13-14H2,1-2H3/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6465 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.70747	SlogP: 4.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0388247	Sterimol/B1: 2.9522	Sterimol/B2: 3.35024	Sterimol/B3: 4.89586
Sterimol/B4: 6.23511	Sterimol/L: 20.8355

Surface and Volume Properties
Accessible surface: 673.921	Positive charged surface: 459.44	Negative charged surface: 214.482	Volume: 365.125
Hydrophobic surface: 577.034	Hydrophilic surface: 96.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.