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PUBCHEM-ZINC03738111

MMsINC code: MMs03065142

Type: Ionized
Formula: C₂₈H₃₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C28H30N2O2/c1-2-3-17-31-22-11-9-21(10-12-22)27-28-24(15-16-29-27)25-18-23(13-14-26(25)30-28)32-19-20-7-5-4-6-8-20/h4-14,18,27,29-30H,2-3,15-17,19H2,1H3/p+1/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2166 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.568 g/mol	logS: -6.40844	SlogP: 5.49657	Reactive groups: 0

Topological Properties
Globularity: 0.0419478	Sterimol/B1: 2.37417	Sterimol/B2: 3.53839	Sterimol/B3: 4.63923
Sterimol/B4: 9.58763	Sterimol/L: 24.328

Surface and Volume Properties
Accessible surface: 799.022	Positive charged surface: 553.738	Negative charged surface: 240.561	Volume: 443.875
Hydrophobic surface: 709.044	Hydrophilic surface: 89.978

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:

MMs03065141
PUBCHEM-ZINC03738111