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MMsINC code: MMs02281970

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCN(CC)CC)c1ccc(cc1)\C=C\1/CCc2c(cccc2)C/1=O

InChI:

InChI=1/C23H27NO2/c1-3-24(4-2)15-16-26-21-13-9-18(10-14-21)17-20-12-11-19-7-5-6-8-22(19)23(20)25/h5-10,13-14,17H,3-4,11-12,15-16H2,1-2H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.053 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -4.95503	SlogP: 4.61967	Reactive groups: 1

Topological Properties
Globularity: 0.0392835	Sterimol/B1: 2.50606	Sterimol/B2: 3.30263	Sterimol/B3: 4.18157
Sterimol/B4: 7.4769	Sterimol/L: 20.2241

Surface and Volume Properties
Accessible surface: 656.449	Positive charged surface: 429.381	Negative charged surface: 227.068	Volume: 364.875
Hydrophobic surface: 573.807	Hydrophilic surface: 82.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02281971
NCID-ZINC01639795