MMsINC Database Search


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MMsINC code: MMs00690488

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O=C1CCCCC1C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H25NO/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/h1-6,9-12,20H,7-8,13-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0387 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.03719	SlogP: 3.5638	Reactive groups: 0

Topological Properties
Globularity: 0.239686	Sterimol/B1: 3.17515	Sterimol/B2: 3.88282	Sterimol/B3: 5.19581
Sterimol/B4: 6.4082	Sterimol/L: 14.3164

Surface and Volume Properties
Accessible surface: 563.347	Positive charged surface: 390.855	Negative charged surface: 172.492	Volume: 337
Hydrophobic surface: 539.789	Hydrophilic surface: 23.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00690487
CHEMBRIDGE-ZINC01225613