MMsINC Database Search


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MMsINC code: MMs02495053

Type: Ionized
Formula: C₁₈H₂₇N₂O+

SMILES:

O=C(NCCc1ccccc1)C1CC2[NH+](CCCC2)C1C

InChI:

InChI=1/C18H26N2O/c1-14-17(13-16-9-5-6-12-20(14)16)18(21)19-11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16-17H,5-6,9-13H2,1H3,(H,19,21)/p+1/t14-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6767 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -2.65443	SlogP: 1.19107	Reactive groups: 0

Topological Properties
Globularity: 0.0759978	Sterimol/B1: 2.17427	Sterimol/B2: 2.1933	Sterimol/B3: 5.31118
Sterimol/B4: 5.79192	Sterimol/L: 17.2148

Surface and Volume Properties
Accessible surface: 565.617	Positive charged surface: 419.253	Negative charged surface: 146.363	Volume: 311.25
Hydrophobic surface: 506.196	Hydrophilic surface: 59.421

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

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:

MMs02495052
NCID-ZINC05758906