MMsINC Database Search


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MMsINC code: MMs03029615

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O=C(NC(Cc1ccccc1)C)C[NH+](CC)CC

InChI:

InChI=1/C15H24N2O/c1-4-17(5-2)12-15(18)16-13(3)11-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,16,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1266 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.44761	SlogP: 0.65847	Reactive groups: 0

Topological Properties
Globularity: 0.10387	Sterimol/B1: 3.33101	Sterimol/B2: 4.176	Sterimol/B3: 4.21246
Sterimol/B4: 6.34186	Sterimol/L: 13.5652

Surface and Volume Properties
Accessible surface: 543.26	Positive charged surface: 381.405	Negative charged surface: 161.855	Volume: 282.75
Hydrophobic surface: 439.132	Hydrophilic surface: 104.128

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:

MMs03029614
PUBCHEM-ZINC03635607