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MMsINC code: MMs02890864

Type: Ionized
Formula: C₂₃H₂₅N₂O₄+

SMILES:

O(CC[NH2+]CC(O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccccc1O

InChI:

InChI=1/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7072 kcal/mol

Physical Properties
Molecular Weight: 393.463 g/mol	logS: -4.59462	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0221994	Sterimol/B1: 2.70244	Sterimol/B2: 2.99725	Sterimol/B3: 3.23135
Sterimol/B4: 8.85053	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 680.327	Positive charged surface: 437.838	Negative charged surface: 232.691	Volume: 384.875
Hydrophobic surface: 585.507	Hydrophilic surface: 94.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02890863
PUBCHEM-ZINC02509755