MMsINC Database Search


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MMsINC code: MMs00091388

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OC1CC[NH+](CC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H22N2O/c1-15(2)13-5-3-12(4-6-13)11-16-9-7-14(17)8-10-16/h3-6,14,17H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6102 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.50919	SlogP: 0.5586	Reactive groups: 0

Topological Properties
Globularity: 0.115839	Sterimol/B1: 2.95393	Sterimol/B2: 3.27471	Sterimol/B3: 4.58848
Sterimol/B4: 4.76954	Sterimol/L: 14.6832

Surface and Volume Properties
Accessible surface: 493.461	Positive charged surface: 409.158	Negative charged surface: 84.3029	Volume: 256.625
Hydrophobic surface: 426.138	Hydrophilic surface: 67.323

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:

MMs00091387
ASINEX-ZINC00202031