MMsINC Database Search


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MMsINC code: MMs00690496

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

OC1CCCCC1C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H27NO/c23-21-14-8-7-13-20(21)17-22(15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6254 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -4.143	SlogP: 3.3556	Reactive groups: 0

Topological Properties
Globularity: 0.249201	Sterimol/B1: 3.37212	Sterimol/B2: 3.77331	Sterimol/B3: 5.04714
Sterimol/B4: 7.19405	Sterimol/L: 14.2577

Surface and Volume Properties
Accessible surface: 558.06	Positive charged surface: 393.393	Negative charged surface: 164.667	Volume: 344.875
Hydrophobic surface: 518.322	Hydrophilic surface: 39.738

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:

MMs00690495
CHEMBRIDGE-ZINC01225617