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MMsINC code: MMs03264250

Type: Neutral
Formula: C₂₅H₃₄N₂O₂

SMILES:

O(C(=O)C(C)c1ccc(cc1)CC(C)C)CCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C25H34N2O2/c1-20(2)19-22-9-11-23(12-10-22)21(3)25(28)29-18-17-26-13-15-27(16-14-26)24-7-5-4-6-8-24/h4-12,20-21H,13-19H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.055 kcal/mol

Physical Properties
Molecular Weight: 394.559 g/mol	logS: -5.81791	SlogP: 4.35397	Reactive groups: 0

Topological Properties
Globularity: 0.0506783	Sterimol/B1: 2.40633	Sterimol/B2: 4.43863	Sterimol/B3: 5.55948
Sterimol/B4: 6.1483	Sterimol/L: 21.8644

Surface and Volume Properties
Accessible surface: 734.062	Positive charged surface: 525.181	Negative charged surface: 208.881	Volume: 416.875
Hydrophobic surface: 640.475	Hydrophilic surface: 93.587

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

MMs03264251
PUBCHEM-ZINC05421277