MMsINC Database Search


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MMsINC code: MMs00054631

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O1CC[NH+](CC1)CCNc1ccccc1

InChI:

InChI=1/C12H18N2O/c1-2-4-12(5-3-1)13-6-7-14-8-10-15-11-9-14/h1-5,13H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4005 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.34632	SlogP: 0.0136	Reactive groups: 0

Topological Properties
Globularity: 0.0415472	Sterimol/B1: 2.92491	Sterimol/B2: 3.38963	Sterimol/B3: 3.52083
Sterimol/B4: 4.33151	Sterimol/L: 14.9321

Surface and Volume Properties
Accessible surface: 453.46	Positive charged surface: 352.563	Negative charged surface: 100.898	Volume: 226
Hydrophobic surface: 396.66	Hydrophilic surface: 56.8

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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Parent related molecule:

MMs00054630
APOLLO-ZINC02570593