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ASINEX-ZINC02200310

MMsINC code: MMs00265099

Type: Ionized
Formula: C₁₉H₂₇N₄O₃+

SMILES:

O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.73857	SlogP: -0.2913	Reactive groups: 0

Topological Properties
Globularity: 0.121425	Sterimol/B1: 2.70123	Sterimol/B2: 3.80468	Sterimol/B3: 5.16321
Sterimol/B4: 8.83209	Sterimol/L: 16.7062

Surface and Volume Properties
Accessible surface: 642.273	Positive charged surface: 464.177	Negative charged surface: 178.096	Volume: 358.75
Hydrophobic surface: 481.594	Hydrophilic surface: 160.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00265098
ASINEX-ZINC02200310