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MMsINC code: MMs02817842

Type: Ionized
Formula: C₂₄H₂₉N₂O₃+

SMILES:

O1CC[NH+](CC1)CCn1c-2c(CCc3c-2cccc3OC)c2cc(OC)ccc12

InChI:

InChI=1/C24H28N2O3/c1-27-17-6-9-22-21(16-17)20-8-7-18-19(4-3-5-23(18)28-2)24(20)26(22)11-10-25-12-14-29-15-13-25/h3-6,9,16H,7-8,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.549 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -4.44861	SlogP: 2.60554	Reactive groups: 0

Topological Properties
Globularity: 0.0551723	Sterimol/B1: 2.55573	Sterimol/B2: 3.17681	Sterimol/B3: 3.45778
Sterimol/B4: 12.8445	Sterimol/L: 16.4733

Surface and Volume Properties
Accessible surface: 677.291	Positive charged surface: 542.236	Negative charged surface: 129.408	Volume: 398
Hydrophobic surface: 624.561	Hydrophilic surface: 52.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02817841
PUBCHEM-ZINC01652493