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MMsINC code: MMs01995001

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H29NO2/c1-18-6-5-9-22(14-18)25-17-21(24)16-23-12-10-20(11-13-23)15-19-7-3-2-4-8-19/h2-9,14,20-21,24H,10-13,15-17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2462 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.37606	SlogP: 3.68939	Reactive groups: 0

Topological Properties
Globularity: 0.0335219	Sterimol/B1: 2.87265	Sterimol/B2: 3.14966	Sterimol/B3: 3.91088
Sterimol/B4: 5.38676	Sterimol/L: 21.6465

Surface and Volume Properties
Accessible surface: 661.168	Positive charged surface: 449.591	Negative charged surface: 211.578	Volume: 360.25
Hydrophobic surface: 613.153	Hydrophilic surface: 48.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01995002
IFLAB-ZINC02696083