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PUBCHEM-ZINC01852408

MMsINC code: MMs02826380

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

OCC(NC(=O)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H25N3O2/c1-13(12-22)20-18(23)14-6-8-21(9-7-14)11-15-10-19-17-5-3-2-4-16(15)17/h2-5,10,13-14,19,22H,6-9,11-12H2,1H3,(H,20,23)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.12794	SlogP: 0.7262	Reactive groups: 0

Topological Properties
Globularity: 0.114035	Sterimol/B1: 2.27921	Sterimol/B2: 3.57567	Sterimol/B3: 5.75019
Sterimol/B4: 6.37337	Sterimol/L: 17.0565

Surface and Volume Properties
Accessible surface: 600.991	Positive charged surface: 430.393	Negative charged surface: 166.106	Volume: 326.625
Hydrophobic surface: 448.974	Hydrophilic surface: 152.017

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

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:

MMs02826379
PUBCHEM-ZINC01852408