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MMsINC code: MMs01331643

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C[NH2+]C1CCCCC1

InChI:

InChI=1/C17H24N2O/c20-17(12-18-16-8-2-1-3-9-16)19-11-10-14-6-4-5-7-15(14)13-19/h4-7,16,18H,1-3,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7599 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.82258	SlogP: 1.73377	Reactive groups: 0

Topological Properties
Globularity: 0.0488005	Sterimol/B1: 2.39192	Sterimol/B2: 3.34638	Sterimol/B3: 4.3689
Sterimol/B4: 6.21246	Sterimol/L: 16.3419

Surface and Volume Properties
Accessible surface: 548.072	Positive charged surface: 410.759	Negative charged surface: 137.313	Volume: 295.5
Hydrophobic surface: 494.829	Hydrophilic surface: 53.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01331642
ENAMINE-ZINC03252698