MMsINC Database Search


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MMsINC code: MMs00843263

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H24N2O2/c24-20-12-11-19(23(20)16-14-18-9-5-2-6-10-18)21(25)22-15-13-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0637 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.72096	SlogP: 2.57894	Reactive groups: 0

Topological Properties
Globularity: 0.0473487	Sterimol/B1: 2.52989	Sterimol/B2: 3.61357	Sterimol/B3: 4.2457
Sterimol/B4: 8.01386	Sterimol/L: 18.6116

Surface and Volume Properties
Accessible surface: 647.953	Positive charged surface: 395.946	Negative charged surface: 252.007	Volume: 346.375
Hydrophobic surface: 577.592	Hydrophilic surface: 70.361

Pharmacophoric Properties
Hydrogen bond donors: 1	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.