MMsINC Database Search


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MMsINC code: MMs02828009

Type: Ionized
Formula: C₂₀H₃₁N₂O+

SMILES:

O(CCn1c2CCCCc2c2c1cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C20H30N2O/c1-3-21(4-2)13-15-23-16-14-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5,7,9,11H,3-4,6,8,10,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.026 kcal/mol

Physical Properties
Molecular Weight: 315.481 g/mol	logS: -3.32816	SlogP: 2.72774	Reactive groups: 0

Topological Properties
Globularity: 0.0735807	Sterimol/B1: 2.9461	Sterimol/B2: 4.19011	Sterimol/B3: 4.67307
Sterimol/B4: 7.60009	Sterimol/L: 15.1025

Surface and Volume Properties
Accessible surface: 619.168	Positive charged surface: 476.128	Negative charged surface: 137.829	Volume: 351.25
Hydrophobic surface: 553.905	Hydrophilic surface: 65.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02828008
PUBCHEM-ZINC01855322