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MMsINC code: MMs00437824

Type: Ionized
Formula: C₂₅H₃₂N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1c2c(ccc1OCc1ccccc1)cccc2

InChI:

InChI=1/C25H30N2O2/c1-2-7-21(8-3-1)20-29-25-12-11-22-9-4-5-10-23(22)24(25)19-26-13-6-14-27-15-17-28-18-16-27/h1-5,7-12,26H,6,13-20H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.061 kcal/mol

Physical Properties
Molecular Weight: 392.543 g/mol	logS: -5.1639	SlogP: 2.3202	Reactive groups: 0

Topological Properties
Globularity: 0.0861611	Sterimol/B1: 2.48116	Sterimol/B2: 3.29377	Sterimol/B3: 4.29623
Sterimol/B4: 13.8265	Sterimol/L: 16.3113

Surface and Volume Properties
Accessible surface: 743.804	Positive charged surface: 532.588	Negative charged surface: 200.973	Volume: 416.5
Hydrophobic surface: 678.47	Hydrophilic surface: 65.334

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

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Parent related molecule:

MMs00437823
ASINEX-ZINC05019621