MMsINC Database Search


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MMsINC code: MMs00703967

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C13H19NO/c1-3-4-9-14-13(15)10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.121 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.1106	SlogP: 2.45379	Reactive groups: 0

Topological Properties
Globularity: 0.0536873	Sterimol/B1: 2.83359	Sterimol/B2: 3.61281	Sterimol/B3: 3.67881
Sterimol/B4: 3.84477	Sterimol/L: 16.956

Surface and Volume Properties
Accessible surface: 483.791	Positive charged surface: 341.003	Negative charged surface: 142.788	Volume: 227.125
Hydrophobic surface: 417.506	Hydrophilic surface: 66.285

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.