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MMsINC code: MMs01271150

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CC(O)CN(Cc1ccc(cc1)CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H27NO2/c1-3-18-11-13-19(14-12-18)15-24(2)16-21(25)17-26-23-10-6-8-20-7-4-5-9-22(20)23/h4-14,21,25H,3,15-17H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.438 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -5.76553	SlogP: 4.54027	Reactive groups: 0

Topological Properties
Globularity: 0.0335155	Sterimol/B1: 3.31038	Sterimol/B2: 4.38042	Sterimol/B3: 4.93386
Sterimol/B4: 5.12299	Sterimol/L: 21.7414

Surface and Volume Properties
Accessible surface: 667.933	Positive charged surface: 435.922	Negative charged surface: 222.323	Volume: 370.875
Hydrophobic surface: 597.926	Hydrophilic surface: 70.007

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

MMs01271151
ENAMINE-ZINC02644539