MMsINC Database Search


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MMsINC code: MMs03538740

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)NCCCCN

InChI:

InChI=1/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3737 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.76978	SlogP: 1.2605	Reactive groups: 0

Topological Properties
Globularity: 0.00925855	Sterimol/B1: 2.32168	Sterimol/B2: 2.52067	Sterimol/B3: 2.60092
Sterimol/B4: 5.32836	Sterimol/L: 18.61

Surface and Volume Properties
Accessible surface: 510.911	Positive charged surface: 346.819	Negative charged surface: 164.092	Volume: 241.375
Hydrophobic surface: 340.736	Hydrophilic surface: 170.175

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

MMs03538741
PUBCHEM-ZINC06092603