MMsINC Database Search


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MMsINC code: MMs03541972

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

OC(CC(c1ccccc1)c1ccccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C21H27NO/c23-20(17-22-14-8-3-9-15-22)16-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-21,23H,3,8-9,14-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8039 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -3.68925	SlogP: 2.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0989205	Sterimol/B1: 2.5365	Sterimol/B2: 3.50017	Sterimol/B3: 4.25145
Sterimol/B4: 8.5339	Sterimol/L: 16.362

Surface and Volume Properties
Accessible surface: 608.672	Positive charged surface: 428.281	Negative charged surface: 180.39	Volume: 342.75
Hydrophobic surface: 565.85	Hydrophilic surface: 42.822

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

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Parent related molecule:

MMs03541971
PUBCHEM-ZINC06095898