MMsINC Database Search


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MMsINC code: MMs01360911

Type: Ionized
Formula: C₁₇H₂₉N₂O+

SMILES:

OC(CNCC1([NH+](C)C)CCCCC1)c1ccccc1

InChI:

InChI=1/C17H28N2O/c1-19(2)17(11-7-4-8-12-17)14-18-13-16(20)15-9-5-3-6-10-15/h3,5-6,9-10,16,18,20H,4,7-8,11-14H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2687 kcal/mol

Physical Properties
Molecular Weight: 277.432 g/mol	logS: -2.26748	SlogP: 1.2525	Reactive groups: 0

Topological Properties
Globularity: 0.16275	Sterimol/B1: 2.17658	Sterimol/B2: 3.18302	Sterimol/B3: 5.53657
Sterimol/B4: 6.92051	Sterimol/L: 14.7236

Surface and Volume Properties
Accessible surface: 542.605	Positive charged surface: 413.929	Negative charged surface: 128.676	Volume: 312.25
Hydrophobic surface: 467.03	Hydrophilic surface: 75.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01360910
ENAMINE-ZINC03305597