MMsINC Database Search


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MMsINC code: MMs01748186

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c25-21(18-8-2-1-3-9-18)23-13-6-11-20(16-23)22(26)24-14-12-17-7-4-5-10-19(17)15-24/h1-5,7-10,20H,6,11-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4575 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.75223	SlogP: 3.39007	Reactive groups: 0

Topological Properties
Globularity: 0.0611445	Sterimol/B1: 3.39019	Sterimol/B2: 3.51527	Sterimol/B3: 4.00211
Sterimol/B4: 6.70705	Sterimol/L: 16.4382

Surface and Volume Properties
Accessible surface: 609.066	Positive charged surface: 394.182	Negative charged surface: 214.884	Volume: 346.375
Hydrophobic surface: 553.905	Hydrophilic surface: 55.161

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: no related molecules available.