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IFLAB-ZINC04247750

MMsINC code: MMs02028671

Type: Ionized
Formula: C₂₆H₂₈N₄O+2

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C26H26N4O/c31-26-22(12-11-21-9-6-14-28-24(21)26)25(23-10-4-5-13-27-23)30-17-15-29(16-18-30)19-20-7-2-1-3-8-20/h1-14,25,31H,15-19H2/p+2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -3.91145	SlogP: 1.7703	Reactive groups: 0

Topological Properties
Globularity: 0.0928954	Sterimol/B1: 3.04184	Sterimol/B2: 4.1614	Sterimol/B3: 5.3056
Sterimol/B4: 7.79139	Sterimol/L: 19.3334

Surface and Volume Properties
Accessible surface: 706.653	Positive charged surface: 494.868	Negative charged surface: 206.363	Volume: 426.875
Hydrophobic surface: 627.973	Hydrophilic surface: 78.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02028670
IFLAB-ZINC04247750