MMsINC Database Search


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MMsINC code: MMs00810019

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H24N2O2/c1-13(2)14-3-5-15(6-4-14)16(19)17-7-8-18-9-11-20-12-10-18/h3-6,13H,7-12H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6726 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -3.20035	SlogP: 0.4549	Reactive groups: 0

Topological Properties
Globularity: 0.0445317	Sterimol/B1: 2.63835	Sterimol/B2: 3.74941	Sterimol/B3: 4.06996
Sterimol/B4: 4.82996	Sterimol/L: 17.7324

Surface and Volume Properties
Accessible surface: 561.547	Positive charged surface: 437.392	Negative charged surface: 124.155	Volume: 296.75
Hydrophobic surface: 448.263	Hydrophilic surface: 113.284

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

MMs00810018
CHEMBRIDGE-ZINC04903423