MMsINC Database Search


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MMsINC code: MMs02401940

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OCCCN1CC([NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C15H24N2O/c1-14-12-16(8-5-11-18)9-10-17(14)13-15-6-3-2-4-7-15/h2-4,6-7,14,18H,5,8-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4503 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.60511	SlogP: 0.4244	Reactive groups: 0

Topological Properties
Globularity: 0.0866688	Sterimol/B1: 2.25587	Sterimol/B2: 3.5942	Sterimol/B3: 4.01891
Sterimol/B4: 7.55114	Sterimol/L: 15.3119

Surface and Volume Properties
Accessible surface: 517.406	Positive charged surface: 390.602	Negative charged surface: 126.804	Volume: 274.75
Hydrophobic surface: 435.654	Hydrophilic surface: 81.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02401939
NCID-ZINC04769208