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MMsINC code: MMs01156306

Type: Ionized
Formula: C₂₃H₃₂N₅O₂+

SMILES:

O=C(N(CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)CCC)c1ncc(nc1)C

InChI:

InChI=1/C23H31N5O2/c1-3-10-28(23(30)21-17-24-19(2)16-25-21)11-9-22(29)27-14-12-26(13-15-27)18-20-7-5-4-6-8-20/h4-8,16-17H,3,9-15,18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.495 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -1.64277	SlogP: 1.22102	Reactive groups: 0

Topological Properties
Globularity: 0.100239	Sterimol/B1: 2.15601	Sterimol/B2: 4.38432	Sterimol/B3: 4.94056
Sterimol/B4: 11.9754	Sterimol/L: 17.5484

Surface and Volume Properties
Accessible surface: 742.486	Positive charged surface: 547.614	Negative charged surface: 194.872	Volume: 424
Hydrophobic surface: 621.316	Hydrophilic surface: 121.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01156305
COMGENEX-ZINC04734606