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MMsINC code: MMs03385892

Type: Ionized
Formula: C₂₃H₂₉N₅O₂+2

SMILES:

O=C(N1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)C)cc2)C)c1cccc
c1

InChI:

InChI=1/C23H27N5O2/c1-17(29)24-19-8-9-21-20(16-19)25-22(26(21)2)10-11-27-12-14-28(15-13-27)23(30)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,24,29)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.402 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -3.60732	SlogP: 0.89337	Reactive groups: 0

Topological Properties
Globularity: 0.0416929	Sterimol/B1: 2.43855	Sterimol/B2: 4.29645	Sterimol/B3: 4.39814
Sterimol/B4: 7.31949	Sterimol/L: 22.6456

Surface and Volume Properties
Accessible surface: 732.06	Positive charged surface: 520.147	Negative charged surface: 211.913	Volume: 410.25
Hydrophobic surface: 564.869	Hydrophilic surface: 167.191

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

MMs03385891
PUBCHEM-ZINC05789494