MMsINC Database Search


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MMsINC code: MMs01289225

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

OC(CN1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O/c22-19(18-9-5-2-6-10-18)16-21-13-11-20(12-14-21)15-17-7-3-1-4-8-17/h1-10,19,22H,11-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3977 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -2.84403	SlogP: 1.4826	Reactive groups: 0

Topological Properties
Globularity: 0.0764641	Sterimol/B1: 2.76988	Sterimol/B2: 3.04123	Sterimol/B3: 5.08772
Sterimol/B4: 5.27997	Sterimol/L: 18.3248

Surface and Volume Properties
Accessible surface: 583.607	Positive charged surface: 401.937	Negative charged surface: 181.67	Volume: 320.25
Hydrophobic surface: 531.977	Hydrophilic surface: 51.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01289224
ENAMINE-ZINC03050932