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MMsINC code: MMs00998985

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H25N3O2/c22-18(19-8-9-21-10-12-23-13-11-21)7-3-4-15-14-20-17-6-2-1-5-16(15)17/h1-2,5-6,14,20H,3-4,7-13H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6724 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.13105	SlogP: 0.52187	Reactive groups: 0

Topological Properties
Globularity: 0.0419074	Sterimol/B1: 2.55962	Sterimol/B2: 3.56562	Sterimol/B3: 3.81467
Sterimol/B4: 6.94964	Sterimol/L: 20.0035

Surface and Volume Properties
Accessible surface: 625.796	Positive charged surface: 475.106	Negative charged surface: 146.286	Volume: 328.5
Hydrophobic surface: 488.256	Hydrophilic surface: 137.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00998984
CHEMDIV-ZINC06598579