MMsINC Database Search


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MMsINC code: MMs02308817

Type: Ionized
Formula: C₁₆H₂₈NO+

SMILES:

OC(Cc1ccccc1)C[NH2+]C(CCCCC)C

InChI:

InChI=1/C16H27NO/c1-3-4-6-9-14(2)17-13-16(18)12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16-18H,3-4,6,9,12-13H2,1-2H3/p+1/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9293 kcal/mol

Physical Properties
Molecular Weight: 250.406 g/mol	logS: -3.36177	SlogP: 2.12217	Reactive groups: 0

Topological Properties
Globularity: 0.0543131	Sterimol/B1: 2.53683	Sterimol/B2: 3.26424	Sterimol/B3: 3.68922
Sterimol/B4: 8.38387	Sterimol/L: 16.4153

Surface and Volume Properties
Accessible surface: 567.654	Positive charged surface: 421.504	Negative charged surface: 146.149	Volume: 289.875
Hydrophobic surface: 487.577	Hydrophilic surface: 80.077

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

MMs02308816
NCID-ZINC01672746