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MMsINC code: MMs03040885

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(C)C)C(O)CN1CCNCC1

InChI:

InChI=1/C22H30N2O2/c1-17(2)20-14-19(21(25)15-24-12-10-23-11-13-24)8-9-22(20)26-16-18-6-4-3-5-7-18/h3-9,14,17,21,23,25H,10-13,15-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.064 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -3.97876	SlogP: 3.6895	Reactive groups: 0

Topological Properties
Globularity: 0.0612821	Sterimol/B1: 2.42237	Sterimol/B2: 2.95714	Sterimol/B3: 5.03801
Sterimol/B4: 7.30665	Sterimol/L: 19.8383

Surface and Volume Properties
Accessible surface: 682.325	Positive charged surface: 492.146	Negative charged surface: 190.178	Volume: 374.5
Hydrophobic surface: 572.685	Hydrophilic surface: 109.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03040886
PUBCHEM-ZINC03680246