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ASINEX-ZINC03010340

MMsINC code: MMs00283296

Type: Ionized
Formula: C₁₈H₂₃N₄O₅+

SMILES:

O=C1NC(=O)NC(=C1)C(=O)Nc1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C18H22N4O5/c1-3-22(4-2)9-10-27-17(25)12-5-7-13(8-6-12)19-16(24)14-11-15(23)21-18(26)20-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,24)(H2,20,21,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3888 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -3.61793	SlogP: -0.5701	Reactive groups: 0

Topological Properties
Globularity: 0.0803428	Sterimol/B1: 2.37754	Sterimol/B2: 5.1131	Sterimol/B3: 5.18899
Sterimol/B4: 6.37179	Sterimol/L: 18.0634

Surface and Volume Properties
Accessible surface: 651.72	Positive charged surface: 415.381	Negative charged surface: 236.339	Volume: 354
Hydrophobic surface: 361.458	Hydrophilic surface: 290.262

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00283295
ASINEX-ZINC03010340