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MMsINC code: MMs01271153

Type: Ionized
Formula: C₂₃H₂₈NO₂+

SMILES:

O(CC(O)C[NH+](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/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8043 kcal/mol

Physical Properties
Molecular Weight: 350.482 g/mol	logS: -5.74114	SlogP: 3.12317	Reactive groups: 0

Topological Properties
Globularity: 0.0239474	Sterimol/B1: 2.76431	Sterimol/B2: 3.10408	Sterimol/B3: 3.73085
Sterimol/B4: 8.21564	Sterimol/L: 19.1556

Surface and Volume Properties
Accessible surface: 679.617	Positive charged surface: 455.198	Negative charged surface: 213.047	Volume: 374.875
Hydrophobic surface: 604.974	Hydrophilic surface: 74.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01271152
ENAMINE-ZINC02644541