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PUBCHEM-ZINC03711747

MMsINC code: MMs03054356

Type: Ionized
Formula: C₂₈H₃₆N₂O₂+2

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C([NH+]1CCC[NH2+]CC1)c1ccccc1C

InChI:

InChI=1/C28H34N2O2/c1-3-31-27-20-24(14-15-26(27)32-21-23-11-5-4-6-12-23)28(25-13-8-7-10-22(25)2)30-18-9-16-29-17-19-30/h4-8,10-15,20,28-29H,3,9,16-19,21H2,1-2H3/p+2/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.433 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 432.608 g/mol	logS: -5.76279	SlogP: 3.27602	Reactive groups: 0

Topological Properties
Globularity: 0.163237	Sterimol/B1: 2.16261	Sterimol/B2: 2.53822	Sterimol/B3: 8.59077
Sterimol/B4: 9.72115	Sterimol/L: 18.9517

Surface and Volume Properties
Accessible surface: 777.07	Positive charged surface: 554.75	Negative charged surface: 222.32	Volume: 467.25
Hydrophobic surface: 686.428	Hydrophilic surface: 90.642

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:

MMs03054355
PUBCHEM-ZINC03711747