MMsINC Database Search


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MMsINC code: MMs03029047

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

OC(C(C[NH+](CCC)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H27NO/c1-4-15-21(3)16-17(2)20(22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,4,15-16H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4114 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -3.72982	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.270079	Sterimol/B1: 2.19969	Sterimol/B2: 3.93152	Sterimol/B3: 6.78609
Sterimol/B4: 7.04503	Sterimol/L: 14.3213

Surface and Volume Properties
Accessible surface: 582.365	Positive charged surface: 402.364	Negative charged surface: 180.001	Volume: 338.25
Hydrophobic surface: 499.595	Hydrophilic surface: 82.77

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

MMs03029046
PUBCHEM-ZINC03634703