MMsINC Database Search


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MMsINC code: MMs02877569

Type: Neutral
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)CCCCCC

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-8-14-9-6-11(7-10-14)12(13)15/h6-7,9-10H,2-5,8H2,1H3,(H-,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1026 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -2.32312	SlogP: 1.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0577857	Sterimol/B1: 2.35397	Sterimol/B2: 2.81649	Sterimol/B3: 4.33636
Sterimol/B4: 4.55097	Sterimol/L: 16.5247

Surface and Volume Properties
Accessible surface: 466.759	Positive charged surface: 353.564	Negative charged surface: 113.195	Volume: 224.5
Hydrophobic surface: 306.345	Hydrophilic surface: 160.414

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

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Ions/Tautomers related molecules: no related molecules available.