MMsINC Database Search


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MMsINC code: MMs02313479

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O1CCN(CC1)C1CNc2c(cccc2)C1O

InChI:

InChI=1/C13H18N2O2/c16-13-10-3-1-2-4-11(10)14-9-12(13)15-5-7-17-8-6-15/h1-4,12-14,16H,5-9H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9014 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.29057	SlogP: 0.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0993833	Sterimol/B1: 3.03536	Sterimol/B2: 3.38755	Sterimol/B3: 3.78081
Sterimol/B4: 5.07862	Sterimol/L: 13.445

Surface and Volume Properties
Accessible surface: 440.718	Positive charged surface: 329.866	Negative charged surface: 110.853	Volume: 231
Hydrophobic surface: 357.938	Hydrophilic surface: 82.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02313480
NCID-ZINC01678804