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MMsINC code: MMs01654094

Type: Neutral
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(CC(=O)NC1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C23H28N2O3/c1-2-22(26)19-8-10-21(11-9-19)28-17-23(27)24-20-12-14-25(15-13-20)16-18-6-4-3-5-7-18/h3-11,20H,2,12-17H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5644 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.31565	SlogP: 2.2882	Reactive groups: 0

Topological Properties
Globularity: 0.0454339	Sterimol/B1: 2.76916	Sterimol/B2: 4.23324	Sterimol/B3: 5.35636
Sterimol/B4: 5.64722	Sterimol/L: 22.7761

Surface and Volume Properties
Accessible surface: 723.91	Positive charged surface: 490.522	Negative charged surface: 233.387	Volume: 394.875
Hydrophobic surface: 593.688	Hydrophilic surface: 130.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01654095
ENAMINE-ZINC06084395