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ASINEX-ZINC04135550

MMsINC code: MMs00309696

Type: Ionized
Formula: C₂₁H₂₉N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CC[NH+](CC1)CCO)C

InChI:

InChI=1/C21H28N6O3/c1-24-18-17(19(29)23-21(24)30)27(9-5-8-16-6-3-2-4-7-16)20(22-18)26-12-10-25(11-13-26)14-15-28/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.502 g/mol	logS: -3.17441	SlogP: -0.22093	Reactive groups: 0

Topological Properties
Globularity: 0.129843	Sterimol/B1: 2.23067	Sterimol/B2: 2.40145	Sterimol/B3: 5.2869
Sterimol/B4: 13.1087	Sterimol/L: 15.1056

Surface and Volume Properties
Accessible surface: 688.661	Positive charged surface: 520.137	Negative charged surface: 168.525	Volume: 402.75
Hydrophobic surface: 483.428	Hydrophilic surface: 205.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00309695
ASINEX-ZINC04135550