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MMsINC code: MMs02840015

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O(C1CC2[NH+](C(C1)CCC2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-3-8-17(9-4-1)16-22-18-10-7-11-19(22)15-21(14-18)23-20-12-5-2-6-13-20/h1-6,8-9,12-13,18-19,21H,7,10-11,14-16H2/p+1/t18-,19+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.847 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.38319	SlogP: 3.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0936464	Sterimol/B1: 3.14483	Sterimol/B2: 3.92389	Sterimol/B3: 3.97761
Sterimol/B4: 6.95737	Sterimol/L: 17.2394

Surface and Volume Properties
Accessible surface: 572.42	Positive charged surface: 381.554	Negative charged surface: 190.866	Volume: 333.25
Hydrophobic surface: 561.788	Hydrophilic surface: 10.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02840014
PUBCHEM-ZINC01997321