MMsINC Database Search


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MMsINC code: MMs03804713

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OC(=O)C(N)CCCCNCc1ccccc1

InChI:

InChI=1/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1567 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.41789	SlogP: 1.6248	Reactive groups: 0

Topological Properties
Globularity: 0.0483508	Sterimol/B1: 2.52102	Sterimol/B2: 3.27496	Sterimol/B3: 3.95395
Sterimol/B4: 4.29424	Sterimol/L: 16.977

Surface and Volume Properties
Accessible surface: 519.68	Positive charged surface: 357.382	Negative charged surface: 162.298	Volume: 245.875
Hydrophobic surface: 352.455	Hydrophilic surface: 167.225

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03804714
PUBCHEM-ZINC06575045