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MMsINC code: MMs00369015

Type: Ionized
Formula: C₂₉H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H28N2O/c32-29(28(24-11-3-1-4-12-24)25-13-5-2-6-14-25)31-20-18-30(19-21-31)22-26-16-9-15-23-10-7-8-17-27(23)26/h1-17,28H,18-22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.412 kcal/mol

Physical Properties
Molecular Weight: 421.564 g/mol	logS: -6.79707	SlogP: 4.1654	Reactive groups: 0

Topological Properties
Globularity: 0.13343	Sterimol/B1: 2.74061	Sterimol/B2: 4.75471	Sterimol/B3: 4.99523
Sterimol/B4: 8.77493	Sterimol/L: 18.3025

Surface and Volume Properties
Accessible surface: 734.998	Positive charged surface: 453.59	Negative charged surface: 271.903	Volume: 442.125
Hydrophobic surface: 697.414	Hydrophilic surface: 37.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00369014
ASINEX-ZINC04745870