MMsINC Database Search


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MMsINC code: MMs01532341

Type: Ionized
Formula: C₁₇H₂₈NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1C)C

InChI:

InChI=1/C17H27NO2/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2838 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -2.82197	SlogP: 1.50044	Reactive groups: 0

Topological Properties
Globularity: 0.0526541	Sterimol/B1: 2.04244	Sterimol/B2: 3.18609	Sterimol/B3: 3.93079
Sterimol/B4: 7.51746	Sterimol/L: 16.5498

Surface and Volume Properties
Accessible surface: 566.517	Positive charged surface: 427.1	Negative charged surface: 139.417	Volume: 305
Hydrophobic surface: 514.391	Hydrophilic surface: 52.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01532340
ENAMINE-ZINC04167139