MMsINC Database Search


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MMsINC code: MMs02231398

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C[NH+](Cc1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-2-18(13-15-9-5-3-6-10-15)14-17(19)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3764 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.12451	SlogP: 2.1869	Reactive groups: 0

Topological Properties
Globularity: 0.110222	Sterimol/B1: 2.50632	Sterimol/B2: 3.26737	Sterimol/B3: 4.3265
Sterimol/B4: 6.54135	Sterimol/L: 16

Surface and Volume Properties
Accessible surface: 523.608	Positive charged surface: 340.204	Negative charged surface: 183.403	Volume: 284.375
Hydrophobic surface: 465.481	Hydrophilic surface: 58.127

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

search links for this molecule:

Parent related molecule:

MMs02231397
NCID-ZINC01571226