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PUBCHEM-ZINC03738090

MMsINC code: MMs03065122

Type: Ionized
Formula: C₂₇H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCC)cc1

InChI:

InChI=1/C27H28N2O2/c1-2-16-30-21-10-8-20(9-11-21)26-27-23(14-15-28-26)24-17-22(12-13-25(24)29-27)31-18-19-6-4-3-5-7-19/h3-13,17,26,28-29H,2,14-16,18H2,1H3/p+1/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.425 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.541 g/mol	logS: -5.89322	SlogP: 5.10647	Reactive groups: 0

Topological Properties
Globularity: 0.0479002	Sterimol/B1: 2.27459	Sterimol/B2: 3.10919	Sterimol/B3: 5.0596
Sterimol/B4: 9.69969	Sterimol/L: 23.0641

Surface and Volume Properties
Accessible surface: 769.023	Positive charged surface: 525.201	Negative charged surface: 238.555	Volume: 428.5
Hydrophobic surface: 679.429	Hydrophilic surface: 89.594

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03065121
PUBCHEM-ZINC03738090