MMsINC Database Search


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MMsINC code: MMs02569818

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CCNCC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C13H20N2O2/c1-3-11-4-6-12(7-5-11)15-13(16)10-14-8-9-17-2/h4-7,14H,3,8-10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2442 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -2.48569	SlogP: 1.42347	Reactive groups: 0

Topological Properties
Globularity: 0.0358545	Sterimol/B1: 2.42953	Sterimol/B2: 3.38221	Sterimol/B3: 4.0881
Sterimol/B4: 4.51771	Sterimol/L: 17.841

Surface and Volume Properties
Accessible surface: 521.459	Positive charged surface: 401.2	Negative charged surface: 120.258	Volume: 247.125
Hydrophobic surface: 429.865	Hydrophilic surface: 91.594

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