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MMsINC code: MMs03696943

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(C(=O)C(CNCc1ccccc1)c1ccccc1)CCN(CC)CC

InChI:

InChI=1/C22H30N2O2/c1-3-24(4-2)15-16-26-22(25)21(20-13-9-6-10-14-20)18-23-17-19-11-7-5-8-12-19/h5-14,21,23H,3-4,15-18H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2894 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -3.78979	SlogP: 3.7114	Reactive groups: 0

Topological Properties
Globularity: 0.103752	Sterimol/B1: 3.08657	Sterimol/B2: 3.50972	Sterimol/B3: 5.41893
Sterimol/B4: 7.9896	Sterimol/L: 18.5371

Surface and Volume Properties
Accessible surface: 709.29	Positive charged surface: 483.168	Negative charged surface: 226.123	Volume: 380.5
Hydrophobic surface: 624.829	Hydrophilic surface: 84.461

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

MMs03696944
PUBCHEM-ZINC06382266