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MMsINC code: MMs01050101

Type: Ionized
Formula: C₁₉H₂₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(N1Cc2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C19H27N3O3/c1-14(2)17(18(23)20-7-8-21-9-11-25-12-10-21)22-13-15-5-3-4-6-16(15)19(22)24/h3-6,14,17H,7-13H2,1-2H3,(H,20,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6511 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -2.61572	SlogP: -0.0353	Reactive groups: 0

Topological Properties
Globularity: 0.0816127	Sterimol/B1: 2.95487	Sterimol/B2: 3.69291	Sterimol/B3: 4.12418
Sterimol/B4: 9.0739	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 627.008	Positive charged surface: 465.153	Negative charged surface: 161.855	Volume: 349.375
Hydrophobic surface: 502.914	Hydrophilic surface: 124.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01050100
CHEMDIV-ZINC06872382