MMsINC Database Search


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MMsINC code: MMs02425944

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=CNC1CCCCC1c1ccc(cc1)C1CCCCC1NC=O

InChI:

InChI=1/C20H28N2O2/c23-13-21-19-7-3-1-5-17(19)15-9-11-16(12-10-15)18-6-2-4-8-20(18)22-14-24/h9-14,17-20H,1-8H2,(H,21,23)(H,22,24)/t17-,18+,19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7737 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.8805	SlogP: 3.231	Reactive groups: 0

Topological Properties
Globularity: 0.0796531	Sterimol/B1: 2.61428	Sterimol/B2: 4.45449	Sterimol/B3: 4.70409
Sterimol/B4: 5.42694	Sterimol/L: 16.2768

Surface and Volume Properties
Accessible surface: 581.397	Positive charged surface: 428.873	Negative charged surface: 152.523	Volume: 336.75
Hydrophobic surface: 467.126	Hydrophilic surface: 114.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.