MMsINC Database Search


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MMsINC code: MMs00056843

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CC(N)CCC1

InChI:

InChI=1/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3508 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.74558	SlogP: 2.0127	Reactive groups: 0

Topological Properties
Globularity: 0.0808659	Sterimol/B1: 3.47168	Sterimol/B2: 3.47172	Sterimol/B3: 3.68598
Sterimol/B4: 4.89774	Sterimol/L: 15.0877

Surface and Volume Properties
Accessible surface: 484.902	Positive charged surface: 343.837	Negative charged surface: 141.065	Volume: 237
Hydrophobic surface: 384.662	Hydrophilic surface: 100.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00056844
APOLLO-ZINC04202836