MMsINC Database Search


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MMsINC code: MMs03143694

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8231 kcal/mol

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

Topological Properties
Globularity: 0.0610964	Sterimol/B1: 2.17733	Sterimol/B2: 2.92787	Sterimol/B3: 3.46613
Sterimol/B4: 5.73692	Sterimol/L: 13.4934

Surface and Volume Properties
Accessible surface: 422.012	Positive charged surface: 348.665	Negative charged surface: 73.347	Volume: 208.875
Hydrophobic surface: 363.539	Hydrophilic surface: 58.473

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:

MMs03143693
PUBCHEM-ZINC04632524