MMsINC Database Search


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MMsINC code: MMs02379141

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OCCN1CC([NH+](CC1)CCc1ccccc1)C

InChI:

InChI=1/C15H24N2O/c1-14-13-16(11-12-18)9-10-17(14)8-7-15-5-3-2-4-6-15/h2-6,14,18H,7-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.576 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.46481	SlogP: -0.18963	Reactive groups: 0

Topological Properties
Globularity: 0.0743868	Sterimol/B1: 2.16586	Sterimol/B2: 3.26471	Sterimol/B3: 3.66963
Sterimol/B4: 6.38358	Sterimol/L: 16.8152

Surface and Volume Properties
Accessible surface: 514.231	Positive charged surface: 381.894	Negative charged surface: 132.337	Volume: 277.5
Hydrophobic surface: 445.791	Hydrophilic surface: 68.44

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:

MMs02379140
NCID-ZINC02041903