MMsINC Database Search


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MMsINC code: MMs00056841

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5019 kcal/mol

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

Topological Properties
Globularity: 0.080135	Sterimol/B1: 3.46613	Sterimol/B2: 3.53141	Sterimol/B3: 3.73871
Sterimol/B4: 4.84276	Sterimol/L: 15.0932

Surface and Volume Properties
Accessible surface: 484.102	Positive charged surface: 340.102	Negative charged surface: 144	Volume: 237.875
Hydrophobic surface: 384.422	Hydrophilic surface: 99.68

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

MMs00056842
APOLLO-ZINC04202835