MMsINC Database Search


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MMsINC code: MMs02881170

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(N)CC(Cc1ccccc1)CCC(=O)N

InChI:

InChI=1/C13H18N2O2/c14-12(16)7-6-11(9-13(15)17)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,16)(H2,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2465 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.33242	SlogP: 0.98617	Reactive groups: 0

Topological Properties
Globularity: 0.0951267	Sterimol/B1: 2.38402	Sterimol/B2: 3.59168	Sterimol/B3: 3.85558
Sterimol/B4: 5.96448	Sterimol/L: 14.5225

Surface and Volume Properties
Accessible surface: 460.313	Positive charged surface: 300.792	Negative charged surface: 159.522	Volume: 235
Hydrophobic surface: 268.907	Hydrophilic surface: 191.406

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