MMsINC Database Search


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MMsINC code: MMs00276685

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(CNCCO)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9643 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -0.93065	SlogP: 0.8505	Reactive groups: 0

Topological Properties
Globularity: 0.069297	Sterimol/B1: 3.00116	Sterimol/B2: 3.07845	Sterimol/B3: 3.89579
Sterimol/B4: 6.30874	Sterimol/L: 14.8732

Surface and Volume Properties
Accessible surface: 491.399	Positive charged surface: 335.817	Negative charged surface: 149.739	Volume: 239.875
Hydrophobic surface: 373.592	Hydrophilic surface: 117.807

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

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Ions/Tautomers related molecules

MMs00276686
ASINEX-ZINC02707548