MMsINC Database Search


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MMsINC code: MMs02828011

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O(CCC[NH+](C)C)CCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C19H28N2O/c1-20(2)12-7-14-22-15-13-21-18-10-5-3-8-16(18)17-9-4-6-11-19(17)21/h3,5,8,10H,4,6-7,9,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9337 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -2.87551	SlogP: 2.33764	Reactive groups: 0

Topological Properties
Globularity: 0.0375306	Sterimol/B1: 2.38322	Sterimol/B2: 3.99918	Sterimol/B3: 5.57561
Sterimol/B4: 6.39647	Sterimol/L: 17.512

Surface and Volume Properties
Accessible surface: 617.753	Positive charged surface: 509.709	Negative charged surface: 102.784	Volume: 333.125
Hydrophobic surface: 552.35	Hydrophilic surface: 65.403

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:

MMs02828010
PUBCHEM-ZINC01855324