MMsINC Database Search


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MMsINC code: MMs00077615

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O=C(C[NH+](CC)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H20N2O/c1-4-17(5-2)10-14(18)15-11(3)16-13-9-7-6-8-12(13)15/h6-9,16H,4-5,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5212 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.821	SlogP: 1.58372	Reactive groups: 0

Topological Properties
Globularity: 0.107951	Sterimol/B1: 1.969	Sterimol/B2: 4.47107	Sterimol/B3: 5.49908
Sterimol/B4: 5.53057	Sterimol/L: 13.7906

Surface and Volume Properties
Accessible surface: 504.385	Positive charged surface: 327.028	Negative charged surface: 171.106	Volume: 264.625
Hydrophobic surface: 406.627	Hydrophilic surface: 97.758

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:

MMs00077614
ASINEX-ZINC00117502