MMsINC Database Search


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MMsINC code: MMs00429972

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C1N(C=CC=C1NC(=O)CCC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O2/c23-19(13-12-16-7-4-5-8-16)21-18-11-6-14-22(20(18)24)15-17-9-2-1-3-10-17/h1-3,6,9-11,14,16H,4-5,7-8,12-13,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1599 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.27356	SlogP: 3.7794	Reactive groups: 0

Topological Properties
Globularity: 0.0549408	Sterimol/B1: 2.41637	Sterimol/B2: 2.45219	Sterimol/B3: 4.60274
Sterimol/B4: 8.5393	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 611.534	Positive charged surface: 419.118	Negative charged surface: 192.416	Volume: 333.75
Hydrophobic surface: 541.406	Hydrophilic surface: 70.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.