MMsINC Database Search


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MMsINC code: MMs02171419

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCCC)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C15H20N2O/c1-3-5-8-16-15(18)14-10-12-9-11(4-2)6-7-13(12)17-14/h6-7,9-10,17H,3-5,8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.832 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.00717	SlogP: 3.26017	Reactive groups: 0

Topological Properties
Globularity: 0.0186282	Sterimol/B1: 2.63381	Sterimol/B2: 2.83061	Sterimol/B3: 3.31944
Sterimol/B4: 5.12498	Sterimol/L: 18.7657

Surface and Volume Properties
Accessible surface: 524.904	Positive charged surface: 348.339	Negative charged surface: 170.685	Volume: 261
Hydrophobic surface: 406.987	Hydrophilic surface: 117.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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.