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MMsINC code: MMs01177328

Type: Ionized
Formula: C₂₄H₃₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCN(C(=O)c1ccc(cc1)CCCC)Cc1n(ccc1)C

InChI:

InChI=1/C24H35N3O2/c1-3-4-7-21-9-11-22(12-10-21)24(28)27(20-23-8-5-13-25(23)2)15-6-14-26-16-18-29-19-17-26/h5,8-13H,3-4,6-7,14-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.77 kcal/mol

Physical Properties
Molecular Weight: 398.571 g/mol	logS: -4.0694	SlogP: 2.94087	Reactive groups: 0

Topological Properties
Globularity: 0.0798639	Sterimol/B1: 3.86059	Sterimol/B2: 3.89314	Sterimol/B3: 6.89211
Sterimol/B4: 8.4908	Sterimol/L: 17.7422

Surface and Volume Properties
Accessible surface: 752.01	Positive charged surface: 571.447	Negative charged surface: 180.563	Volume: 433.625
Hydrophobic surface: 633.889	Hydrophilic surface: 118.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01177327
COMGENEX-ZINC06669129