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MMsINC code: MMs02356503

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC(=O)NCCN(CC)CC)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-3-23(4-2)15-14-22-21(24)17-25-20-12-10-19(11-13-20)16-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7109 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.27652	SlogP: 3.11417	Reactive groups: 0

Topological Properties
Globularity: 0.032166	Sterimol/B1: 2.9401	Sterimol/B2: 3.48492	Sterimol/B3: 4.23922
Sterimol/B4: 6.2132	Sterimol/L: 20.5228

Surface and Volume Properties
Accessible surface: 687.078	Positive charged surface: 467.425	Negative charged surface: 219.653	Volume: 363.5
Hydrophobic surface: 581.149	Hydrophilic surface: 105.929

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

MMs02356504
NCID-ZINC01734070