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ASINEX-ZINC04875351

MMsINC code: MMs00392198

Type: Ionized
Formula: C₂₀H₃₁N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(CC(C)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C20H30N6O/c1-15(2)14-18(25-11-9-17(10-12-25)19(21)27)20-22-23-24-26(20)13-8-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H2,21,27)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1398 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.509 g/mol	logS: -2.88456	SlogP: 1.14507	Reactive groups: 0

Topological Properties
Globularity: 0.132442	Sterimol/B1: 3.3638	Sterimol/B2: 3.90429	Sterimol/B3: 6.69574
Sterimol/B4: 7.39458	Sterimol/L: 17.6129

Surface and Volume Properties
Accessible surface: 650.37	Positive charged surface: 415.755	Negative charged surface: 201.146	Volume: 385.375
Hydrophobic surface: 474.714	Hydrophilic surface: 175.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00392197
ASINEX-ZINC04875351