MMsINC Database Search


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MMsINC code: MMs02310907

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ncccc1)C

InChI:

InChI=1/C12H18N2O/c1-10(15)11(7-9-14(2)3)12-6-4-5-8-13-12/h4-6,8,11H,7,9H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.561 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -0.60323	SlogP: 0.2888	Reactive groups: 0

Topological Properties
Globularity: 0.148098	Sterimol/B1: 2.37375	Sterimol/B2: 3.24721	Sterimol/B3: 3.94426
Sterimol/B4: 6.52708	Sterimol/L: 13.2905

Surface and Volume Properties
Accessible surface: 458.56	Positive charged surface: 355.711	Negative charged surface: 102.85	Volume: 228.125
Hydrophobic surface: 363.768	Hydrophilic surface: 94.792

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:

MMs02310906
NCID-ZINC01675573