MMsINC Database Search


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MMsINC code: MMs02358928

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(Cc1ccccc1)C)NCCCC

InChI:

InChI=1/C13H20N2O/c1-3-4-10-14-13(16)15(2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.01889 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.31044	SlogP: 2.8945	Reactive groups: 0

Topological Properties
Globularity: 0.078738	Sterimol/B1: 2.71888	Sterimol/B2: 4.25698	Sterimol/B3: 4.51565
Sterimol/B4: 5.11643	Sterimol/L: 15.1861

Surface and Volume Properties
Accessible surface: 488.493	Positive charged surface: 356.753	Negative charged surface: 131.74	Volume: 242.25
Hydrophobic surface: 424.716	Hydrophilic surface: 63.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.