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MMsINC code: MMs02842312

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC)C(=O)N(CC(N(CCc1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-4-25-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.472 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.93948	SlogP: 4.21247	Reactive groups: 0

Topological Properties
Globularity: 0.0962322	Sterimol/B1: 2.45006	Sterimol/B2: 4.01293	Sterimol/B3: 4.76534
Sterimol/B4: 8.1888	Sterimol/L: 17.8186

Surface and Volume Properties
Accessible surface: 655.866	Positive charged surface: 437.342	Negative charged surface: 218.523	Volume: 362.625
Hydrophobic surface: 593.608	Hydrophilic surface: 62.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02842313
PUBCHEM-ZINC01999979