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MMsINC code: MMs03162820

Type: Ionized
Formula: C₂₃H₃₂N₅O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCN(C(=O)c1ncc(nc1)C)CCc1ccccc1

InChI:

InChI=1/C23H31N5O3/c1-19-17-26-21(18-25-19)23(30)28(10-7-20-5-3-2-4-6-20)11-8-22(29)24-9-12-27-13-15-31-16-14-27/h2-6,17-18H,7-16H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.492 kcal/mol

Physical Properties
Molecular Weight: 426.541 g/mol	logS: -1.42389	SlogP: -0.10871	Reactive groups: 0

Topological Properties
Globularity: 0.0369828	Sterimol/B1: 2.4124	Sterimol/B2: 2.96353	Sterimol/B3: 4.04017
Sterimol/B4: 12.4052	Sterimol/L: 20.1842

Surface and Volume Properties
Accessible surface: 773.804	Positive charged surface: 588.918	Negative charged surface: 184.887	Volume: 431.5
Hydrophobic surface: 645.144	Hydrophilic surface: 128.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03162819
PUBCHEM-ZINC04717880