MMsINC Database Search


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MMsINC code: MMs00274722

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O1CCCC1C[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-2,5-6,9,12,15-16H,3-4,7-8,10H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7781 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.08591	SlogP: 1.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0857468	Sterimol/B1: 2.53479	Sterimol/B2: 2.97853	Sterimol/B3: 4.2952
Sterimol/B4: 6.132	Sterimol/L: 15.0546

Surface and Volume Properties
Accessible surface: 491.645	Positive charged surface: 361.558	Negative charged surface: 125.19	Volume: 243.625
Hydrophobic surface: 415.73	Hydrophilic surface: 75.915

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:

MMs00274721
ASINEX-ZINC02554123