MMsINC Database Search


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MMsINC code: MMs00338396

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O1CCN(CC1)CCNC(=O)C(C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-21(18-8-4-2-5-9-18,19-10-6-3-7-11-19)20(24)22-12-13-23-14-16-25-17-15-23/h2-11H,12-17H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.886 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.62608	SlogP: 2.441	Reactive groups: 0

Topological Properties
Globularity: 0.09136	Sterimol/B1: 1.969	Sterimol/B2: 5.53377	Sterimol/B3: 6.26537
Sterimol/B4: 6.59223	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 617.799	Positive charged surface: 437.64	Negative charged surface: 180.159	Volume: 349.125
Hydrophobic surface: 566.88	Hydrophilic surface: 50.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00338397
ASINEX-ZINC04454515