MMsINC Database Search


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MMsINC code: MMs03040726

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OC(CN1CC[NH2+]CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C14H22N2O/c1-11-3-4-13(9-12(11)2)14(17)10-16-7-5-15-6-8-16/h3-4,9,14-15,17H,5-8,10H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5294 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.89302	SlogP: 0.31134	Reactive groups: 0

Topological Properties
Globularity: 0.0659558	Sterimol/B1: 3.07666	Sterimol/B2: 3.45577	Sterimol/B3: 4.05191
Sterimol/B4: 5.01845	Sterimol/L: 15.1873

Surface and Volume Properties
Accessible surface: 498.353	Positive charged surface: 385.935	Negative charged surface: 112.418	Volume: 258.25
Hydrophobic surface: 409.34	Hydrophilic surface: 89.013

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:

MMs03040725
PUBCHEM-ZINC03680081