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MMsINC code: MMs03023418

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CCN(CC)CC)c1ccccc1C(=O)CCc1cc(ccc1)C

InChI:

InChI=1/C22H29NO2/c1-4-23(5-2)15-16-25-22-12-7-6-11-20(22)21(24)14-13-19-10-8-9-18(3)17-19/h6-12,17H,4-5,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9119 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.47769	SlogP: 4.53109	Reactive groups: 0

Topological Properties
Globularity: 0.0634918	Sterimol/B1: 3.94353	Sterimol/B2: 4.12422	Sterimol/B3: 4.98564
Sterimol/B4: 7.82761	Sterimol/L: 18.388

Surface and Volume Properties
Accessible surface: 666.287	Positive charged surface: 454.838	Negative charged surface: 211.449	Volume: 366.5
Hydrophobic surface: 604.39	Hydrophilic surface: 61.897

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

MMs03023419
PUBCHEM-ZINC03617198