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MMsINC code: MMs01059851

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C18H25N3O2/c1-13-14(2)20(3)17-5-4-15(12-16(13)17)18(22)19-6-7-21-8-10-23-11-9-21/h4-5,12H,6-11H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5957 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.35376	SlogP: 0.79924	Reactive groups: 0

Topological Properties
Globularity: 0.0270007	Sterimol/B1: 1.969	Sterimol/B2: 3.30528	Sterimol/B3: 3.65185
Sterimol/B4: 7.20344	Sterimol/L: 18.3672

Surface and Volume Properties
Accessible surface: 600.303	Positive charged surface: 461.976	Negative charged surface: 132.643	Volume: 327.25
Hydrophobic surface: 513.253	Hydrophilic surface: 87.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01059850
CHEMDIV-ZINC06910963