MMsINC Database Search


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MMsINC code: MMs02349889

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C[NH+](CC)CC

InChI:

InChI=1/C19H24N2O/c1-3-21(4-2)15-18(22)20-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,19H,3-4,15H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2135 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.82683	SlogP: 1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.109478	Sterimol/B1: 3.52417	Sterimol/B2: 3.98983	Sterimol/B3: 4.74886
Sterimol/B4: 7.16086	Sterimol/L: 14.2487

Surface and Volume Properties
Accessible surface: 598.691	Positive charged surface: 389.742	Negative charged surface: 208.948	Volume: 326.375
Hydrophobic surface: 506.381	Hydrophilic surface: 92.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02349888
NCID-ZINC01726177