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MMsINC code: MMs01988688

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C23H31NO2/c1-18-8-9-23(19(2)14-18)26-17-22(25)16-24-12-10-21(11-13-24)15-20-6-4-3-5-7-20/h3-9,14,21-22,25H,10-13,15-17H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0891 kcal/mol

Physical Properties
Molecular Weight: 353.506 g/mol	logS: -4.53653	SlogP: 3.99781	Reactive groups: 0

Topological Properties
Globularity: 0.0416688	Sterimol/B1: 2.97349	Sterimol/B2: 4.69034	Sterimol/B3: 5.02127
Sterimol/B4: 5.10904	Sterimol/L: 20.4691

Surface and Volume Properties
Accessible surface: 685.97	Positive charged surface: 474.687	Negative charged surface: 211.283	Volume: 377.75
Hydrophobic surface: 643.828	Hydrophilic surface: 42.142

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

MMs01988689
IFLAB-ZINC02451826