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ASINEX-ZINC04861733

MMsINC code: MMs00388350

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O=C(Nc1ccccc1C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C22H26N4O/c1-15-7-8-19-20(13-15)25-22(24-19)17-9-11-26(12-10-17)14-21(27)23-18-6-4-3-5-16(18)2/h3-8,13,17H,9-12,14H2,1-2H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9341 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.60269	SlogP: 2.58074	Reactive groups: 0

Topological Properties
Globularity: 0.0258738	Sterimol/B1: 2.81797	Sterimol/B2: 4.34552	Sterimol/B3: 4.57843
Sterimol/B4: 5.02872	Sterimol/L: 21.7338

Surface and Volume Properties
Accessible surface: 685.437	Positive charged surface: 457.787	Negative charged surface: 227.65	Volume: 375
Hydrophobic surface: 596.471	Hydrophilic surface: 88.966

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

MMs00388349
ASINEX-ZINC04861733