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MMsINC code: MMs03024728

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

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

InChI:

InChI=1/C15H24N2O/c1-4-14(13-10-8-7-9-11-13)16-15(18)12-17(5-2)6-3/h7-11,14H,4-6,12H2,1-3H3,(H,16,18)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1943 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.58791	SlogP: 1.2741	Reactive groups: 0

Topological Properties
Globularity: 0.0918945	Sterimol/B1: 2.52046	Sterimol/B2: 3.21727	Sterimol/B3: 3.93663
Sterimol/B4: 8.19201	Sterimol/L: 14.4449

Surface and Volume Properties
Accessible surface: 541.28	Positive charged surface: 375.564	Negative charged surface: 165.716	Volume: 280.625
Hydrophobic surface: 434.126	Hydrophilic surface: 107.154

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:

MMs03024727
PUBCHEM-ZINC03622586