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ASINEX-ZINC05000488

MMsINC code: MMs00429546

Type: Ionized
Formula: C₂₇H₃₄N₂O+2

SMILES:

O(CC)c1ccc(cc1)C1C[NH+](CCC1[NH2+]Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/p+2/t26-,27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7728 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.582 g/mol	logS: -5.17452	SlogP: 3.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0948336	Sterimol/B1: 2.48932	Sterimol/B2: 2.7658	Sterimol/B3: 4.91625
Sterimol/B4: 10.3825	Sterimol/L: 19.6584

Surface and Volume Properties
Accessible surface: 754.082	Positive charged surface: 505.641	Negative charged surface: 248.441	Volume: 441.125
Hydrophobic surface: 701.839	Hydrophilic surface: 52.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00429545
ASINEX-ZINC05000488