MMsINC Database Search


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MMsINC code: MMs00783483

Type: Ionized
Formula: C₁₈H₂₉N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)CCCCC

InChI:

InChI=1/C18H28N2O/c1-2-3-5-10-18(21)19-17-11-13-20(14-12-17)15-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1041 kcal/mol

Physical Properties
Molecular Weight: 289.443 g/mol	logS: -3.71168	SlogP: 2.1968	Reactive groups: 0

Topological Properties
Globularity: 0.0461239	Sterimol/B1: 3.64692	Sterimol/B2: 3.69416	Sterimol/B3: 4.02996
Sterimol/B4: 5.55964	Sterimol/L: 19.7053

Surface and Volume Properties
Accessible surface: 614.694	Positive charged surface: 467.111	Negative charged surface: 147.583	Volume: 323.25
Hydrophobic surface: 530.966	Hydrophilic surface: 83.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00783482
CHEMBRIDGE-ZINC04749957