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MAYBRIDGE-ZINC04307656

MMsINC code: MMs02165136

Type: Ionized
Formula: C₂₅H₂₉N₄O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)N2CC[NH+](CC2)CCc2ccncc2)cc1

InChI:

InChI=1/C25H28N4O2/c30-25(29-18-16-28(17-19-29)15-12-21-10-13-26-14-11-21)27-23-6-8-24(9-7-23)31-20-22-4-2-1-3-5-22/h1-11,13-14H,12,15-20H2,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6172 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -3.73405	SlogP: 2.90207	Reactive groups: 0

Topological Properties
Globularity: 0.0302287	Sterimol/B1: 3.51618	Sterimol/B2: 3.99095	Sterimol/B3: 4.36541
Sterimol/B4: 6.62637	Sterimol/L: 25.0829

Surface and Volume Properties
Accessible surface: 773.271	Positive charged surface: 542.655	Negative charged surface: 230.616	Volume: 427
Hydrophobic surface: 683.656	Hydrophilic surface: 89.615

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:

MMs02165135
MAYBRIDGE-ZINC04307656