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ASINEX-ZINC04851474

MMsINC code: MMs00381993

Type: Ionized
Formula: C₂₃H₂₅N₆O+

SMILES:

O1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C23H24N6O/c1-2-5-18(6-3-1)10-12-29-23(25-26-27-29)22(28-13-15-30-16-14-28)20-8-9-21-19(17-20)7-4-11-24-21/h1-9,11,17,22H,10,12-16H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4936 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -3.38564	SlogP: 1.83037	Reactive groups: 0

Topological Properties
Globularity: 0.26908	Sterimol/B1: 3.12296	Sterimol/B2: 6.78295	Sterimol/B3: 7.11451
Sterimol/B4: 7.87285	Sterimol/L: 14.2669

Surface and Volume Properties
Accessible surface: 668.207	Positive charged surface: 419.2	Negative charged surface: 210.988	Volume: 400.375
Hydrophobic surface: 586.095	Hydrophilic surface: 82.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs00381992
ASINEX-ZINC04851474