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ASINEX-ZINC04316475

MMsINC code: MMs00325221

Type: Ionized
Formula: C₂₂H₂₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CC[NH+](CC1)Cc1ccccc1C)C

InChI:

InChI=1/C22H28N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-8-6-5-7-16(17)3/h5-8H,1,9-14H2,2-4H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9743 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.10081	SlogP: 1.50512	Reactive groups: 0

Topological Properties
Globularity: 0.0918412	Sterimol/B1: 3.03095	Sterimol/B2: 3.22576	Sterimol/B3: 4.82565
Sterimol/B4: 7.38577	Sterimol/L: 18.268

Surface and Volume Properties
Accessible surface: 664.427	Positive charged surface: 466.793	Negative charged surface: 197.635	Volume: 408.75
Hydrophobic surface: 482.697	Hydrophilic surface: 181.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00325220
ASINEX-ZINC04316475