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ASINEX-ZINC04316402

MMsINC code: MMs00325189

Type: Ionized
Formula: C₂₂H₃₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)N1CC[NH+](CC1)Cc1cc(ccc1C)C)C

InChI:

InChI=1/C22H30N6O2/c1-5-8-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-13-15(2)6-7-16(17)3/h6-7,13H,5,8-12,14H2,1-4H3,(H,24,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3367 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.53 g/mol	logS: -4.59053	SlogP: 1.64744	Reactive groups: 0

Topological Properties
Globularity: 0.0639157	Sterimol/B1: 2.32001	Sterimol/B2: 2.53665	Sterimol/B3: 4.7392
Sterimol/B4: 8.66816	Sterimol/L: 18.559

Surface and Volume Properties
Accessible surface: 684.706	Positive charged surface: 498.875	Negative charged surface: 185.831	Volume: 411.5
Hydrophobic surface: 502.79	Hydrophilic surface: 181.916

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:

MMs00325188
ASINEX-ZINC04316402