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ASINEX-ZINC04981620

MMsINC code: MMs00421351

Type: Ionized
Formula: C₂₆H₃₂N₂O+2

SMILES:

O(C)c1ccccc1C[NH2+]C1CC[NH+](CC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C26H30N2O/c1-29-26-15-9-8-14-23(26)18-27-25-16-17-28(19-21-10-4-2-5-11-21)20-24(25)22-12-6-3-7-13-22/h2-15,24-25,27H,16-20H2,1H3/p+2/t24-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6459 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.555 g/mol	logS: -4.84731	SlogP: 2.9326	Reactive groups: 0

Topological Properties
Globularity: 0.13293	Sterimol/B1: 2.45227	Sterimol/B2: 2.49065	Sterimol/B3: 5.96754
Sterimol/B4: 10.3662	Sterimol/L: 17.5889

Surface and Volume Properties
Accessible surface: 716.091	Positive charged surface: 490.138	Negative charged surface: 225.953	Volume: 421.125
Hydrophobic surface: 694.631	Hydrophilic surface: 21.46

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:

MMs00421350
ASINEX-ZINC04981620