MMsINC Database Search


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MMsINC code: MMs02375849

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O1CC2(CC[NH+](CC2)CCc2ccccc2)c2c(C1)cccc2

InChI:

InChI=1/C21H25NO/c1-2-6-18(7-3-1)10-13-22-14-11-21(12-15-22)17-23-16-19-8-4-5-9-20(19)21/h1-9H,10-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6432 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -3.68932	SlogP: 2.64237	Reactive groups: 0

Topological Properties
Globularity: 0.0632272	Sterimol/B1: 3.44211	Sterimol/B2: 3.99183	Sterimol/B3: 4.02227
Sterimol/B4: 4.87226	Sterimol/L: 18.4383

Surface and Volume Properties
Accessible surface: 580.458	Positive charged surface: 402.426	Negative charged surface: 178.032	Volume: 332.625
Hydrophobic surface: 537.345	Hydrophilic surface: 43.113

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:

MMs02375848
NCID-ZINC01869817