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PUBCHEM-ZINC03727665

MMsINC code: MMs03059357

Type: Ionized
Formula: C₂₆H₃₂N₂O₂+2

SMILES:

O(Cc1ccccc1)c1ccccc1C1[NH2+]CCc2c1ccc(OCC[NH+](C)C)c2

InChI:

InChI=1/C26H30N2O2/c1-28(2)16-17-29-22-12-13-23-21(18-22)14-15-27-26(23)24-10-6-7-11-25(24)30-19-20-8-4-3-5-9-20/h3-13,18,26-27H,14-17,19H2,1-2H3/p+2/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -4.79492	SlogP: 2.35967	Reactive groups: 0

Topological Properties
Globularity: 0.162813	Sterimol/B1: 4.02252	Sterimol/B2: 5.08478	Sterimol/B3: 6.27245
Sterimol/B4: 7.95022	Sterimol/L: 17.0439

Surface and Volume Properties
Accessible surface: 730.065	Positive charged surface: 556.076	Negative charged surface: 173.989	Volume: 430.375
Hydrophobic surface: 627.223	Hydrophilic surface: 102.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03059356
PUBCHEM-ZINC03727665