MMsINC Database Search


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

MMsINC code: MMs03023196

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C([NH2+]CCC)C

InChI:

InChI=1/C19H24N2O/c1-3-14-20-15(2)19(22)21-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18,20H,3,14H2,1-2H3,(H,21,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4674 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.89765	SlogP: 2.3496	Reactive groups: 0

Topological Properties
Globularity: 0.112777	Sterimol/B1: 3.38041	Sterimol/B2: 4.48834	Sterimol/B3: 5.0749
Sterimol/B4: 6.96545	Sterimol/L: 15.8538

Surface and Volume Properties
Accessible surface: 603.907	Positive charged surface: 389.134	Negative charged surface: 214.773	Volume: 327.375
Hydrophobic surface: 511.044	Hydrophilic surface: 92.863

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:

MMs03023195
PUBCHEM-ZINC03616332