MMsINC Database Search


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MMsINC code: MMs03360021

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

OC(=O)C(N)CCCC[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C14H22N2O2/c1-10-8-11(2)16(12(3)9-10)7-5-4-6-13(15)14(17)18/h8-9,13H,4-7,15H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8745 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.38957	SlogP: 1.74796	Reactive groups: 0

Topological Properties
Globularity: 0.0771511	Sterimol/B1: 2.56481	Sterimol/B2: 4.57547	Sterimol/B3: 4.64666
Sterimol/B4: 4.74685	Sterimol/L: 15.5264

Surface and Volume Properties
Accessible surface: 515.14	Positive charged surface: 354.581	Negative charged surface: 160.559	Volume: 263.75
Hydrophobic surface: 356.402	Hydrophilic surface: 158.738

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.