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PUBCHEM-ZINC04455003

MMsINC code: MMs03121637

Type: Ionized
Formula: C₂₂H₃₀N₅O₃+

SMILES:

O1CC[NH+](CC1)CCCN(C(=O)c1nccnc1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C22H29N5O3/c28-21(25-17-19-5-2-1-3-6-19)7-12-27(22(29)20-18-23-8-9-24-20)11-4-10-26-13-15-30-16-14-26/h1-3,5-6,8-9,18H,4,7,10-17H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7543 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -1.2508	SlogP: 0.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0360138	Sterimol/B1: 2.51419	Sterimol/B2: 3.5462	Sterimol/B3: 4.90823
Sterimol/B4: 9.69287	Sterimol/L: 20.7138

Surface and Volume Properties
Accessible surface: 740.878	Positive charged surface: 574.4	Negative charged surface: 166.478	Volume: 416
Hydrophobic surface: 604.282	Hydrophilic surface: 136.596

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:

MMs03121636
PUBCHEM-ZINC04455003