MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00821379

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(C)c1ccc(cc1)CCC([NH2+]CCc1ccccc1)C

InChI:

InChI=1/C19H25NO/c1-16(20-15-14-17-6-4-3-5-7-17)8-9-18-10-12-19(21-2)13-11-18/h3-7,10-13,16,20H,8-9,14-15H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9184 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -3.57119	SlogP: 2.82234	Reactive groups: 0

Topological Properties
Globularity: 0.0472049	Sterimol/B1: 2.14063	Sterimol/B2: 3.32512	Sterimol/B3: 4.16363
Sterimol/B4: 6.60627	Sterimol/L: 20.7659

Surface and Volume Properties
Accessible surface: 605.467	Positive charged surface: 427.112	Negative charged surface: 178.355	Volume: 320
Hydrophobic surface: 560.656	Hydrophilic surface: 44.811

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:

MMs00821378
CHEMBRIDGE-ZINC04989246