MMsINC Database Search


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MMsINC code: MMs02613691

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1NCCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C13H16N2O2/c16-12-6-8-15(9-7-14-12)13(17)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3963 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.68982	SlogP: 0.57757	Reactive groups: 0

Topological Properties
Globularity: 0.11139	Sterimol/B1: 3.57989	Sterimol/B2: 3.5987	Sterimol/B3: 3.92085
Sterimol/B4: 4.29438	Sterimol/L: 14.5824

Surface and Volume Properties
Accessible surface: 449.804	Positive charged surface: 298.356	Negative charged surface: 151.447	Volume: 228.5
Hydrophobic surface: 352.487	Hydrophilic surface: 97.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.