MMsINC Database Search


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MMsINC code: MMs02225752

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(N1CCc2c(cccc2)C1C1N(CCc2c1cccc2)C(=O)C)C

InChI:

InChI=1/C22H24N2O2/c1-15(25)23-13-11-17-7-3-5-9-19(17)21(23)22-20-10-6-4-8-18(20)12-14-24(22)16(2)26/h3-10,21-22H,11-14H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.125 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.64196	SlogP: 3.46914	Reactive groups: 0

Topological Properties
Globularity: 0.137619	Sterimol/B1: 3.03388	Sterimol/B2: 3.3819	Sterimol/B3: 4.4323
Sterimol/B4: 8.08791	Sterimol/L: 12.0083

Surface and Volume Properties
Accessible surface: 539.41	Positive charged surface: 338.082	Negative charged surface: 201.328	Volume: 343.875
Hydrophobic surface: 490.891	Hydrophilic surface: 48.519

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

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: no related molecules available.