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ASINEX-ZINC04231288

MMsINC code: MMs00320854

Type: Ionized
Formula: C₂₃H₃₅N₄O₃+

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(CCC[NH+](C)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C23H34N4O3/c1-26(2)12-7-13-27(23(29)24-19-8-5-4-6-9-19)16-18-14-17-10-11-20(30-3)15-21(17)25-22(18)28/h10-11,14-15,19H,4-9,12-13,16H2,1-3H3,(H,24,29)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -3.72937	SlogP: 1.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0737013	Sterimol/B1: 2.22887	Sterimol/B2: 2.69062	Sterimol/B3: 5.95246
Sterimol/B4: 12.0732	Sterimol/L: 18.343

Surface and Volume Properties
Accessible surface: 750.121	Positive charged surface: 609.335	Negative charged surface: 140.786	Volume: 429.25
Hydrophobic surface: 595.628	Hydrophilic surface: 154.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00320853
ASINEX-ZINC04231288