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MMsINC code: MMs01240597

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C23H31NO2/c1-18-8-9-19(2)23(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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9887 kcal/mol

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

Topological Properties
Globularity: 0.03676	Sterimol/B1: 1.98915	Sterimol/B2: 3.12431	Sterimol/B3: 4.26373
Sterimol/B4: 7.5933	Sterimol/L: 20.7736

Surface and Volume Properties
Accessible surface: 688.147	Positive charged surface: 476.637	Negative charged surface: 211.511	Volume: 379.5
Hydrophobic surface: 646.126	Hydrophilic surface: 42.021

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

MMs01240598
ENAMINE-ZINC01462637