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PUBCHEM-ZINC06246849

MMsINC code: MMs03636536

Type: Ionized
Formula: C₂₆H₃₂N₃O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C([NH+]1CCNCC1)c1ncc(cc1)C

InChI:

InChI=1/C26H31N3O2/c1-3-30-25-17-22(10-12-24(25)31-19-21-7-5-4-6-8-21)26(29-15-13-27-14-16-29)23-11-9-20(2)18-28-23/h4-12,17-18,26-27H,3,13-16,19H2,1-2H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.443 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -4.16674	SlogP: 3.30712	Reactive groups: 0

Topological Properties
Globularity: 0.180626	Sterimol/B1: 2.32481	Sterimol/B2: 3.38	Sterimol/B3: 8.58216
Sterimol/B4: 8.88707	Sterimol/L: 18.7621

Surface and Volume Properties
Accessible surface: 765.557	Positive charged surface: 562.948	Negative charged surface: 202.609	Volume: 438.5
Hydrophobic surface: 694.21	Hydrophilic surface: 71.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03636535
PUBCHEM-ZINC06246849