MMsINC Database Search


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MMsINC code: MMs03076817

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O(CC1[NH+](CCC1)C)c1cccnc1

InChI:

InChI=1/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3136 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -0.603	SlogP: 0.1375	Reactive groups: 0

Topological Properties
Globularity: 0.0529588	Sterimol/B1: 1.98353	Sterimol/B2: 2.94149	Sterimol/B3: 3.02609
Sterimol/B4: 5.90051	Sterimol/L: 13.529

Surface and Volume Properties
Accessible surface: 424.458	Positive charged surface: 349.973	Negative charged surface: 74.4851	Volume: 207.125
Hydrophobic surface: 362.946	Hydrophilic surface: 61.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03076816
PUBCHEM-ZINC03805141