MMsINC Database Search


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MMsINC code: MMs02302007

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C)c1ccc(cc1)C([NH2+]CC)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c1-3-18-17(13-14-7-5-4-6-8-14)15-9-11-16(19-2)12-10-15/h4-12,17-18H,3,13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7077 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.30795	SlogP: 2.65777	Reactive groups: 0

Topological Properties
Globularity: 0.119462	Sterimol/B1: 2.31607	Sterimol/B2: 3.33305	Sterimol/B3: 4.37606
Sterimol/B4: 7.36683	Sterimol/L: 16.573

Surface and Volume Properties
Accessible surface: 538.59	Positive charged surface: 376.137	Negative charged surface: 162.453	Volume: 285.375
Hydrophobic surface: 495.682	Hydrophilic surface: 42.908

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:

MMs02302006
NCID-ZINC01665862