MMsINC Database Search


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MMsINC code: MMs00880711

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+](CC)C)cc1

InChI:

InChI=1/C14H20N2O/c1-4-16(2)8-7-11-10-15-14-6-5-12(17-3)9-13(11)14/h5-6,9-10,15H,4,7-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5908 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.9609	SlogP: 1.25357	Reactive groups: 0

Topological Properties
Globularity: 0.0557341	Sterimol/B1: 2.60878	Sterimol/B2: 3.18063	Sterimol/B3: 3.73857
Sterimol/B4: 7.22076	Sterimol/L: 14.1283

Surface and Volume Properties
Accessible surface: 497.36	Positive charged surface: 389.175	Negative charged surface: 104.01	Volume: 254.625
Hydrophobic surface: 386.81	Hydrophilic surface: 110.55

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:

MMs00880710
CHEMDIV-ZINC02486927