MMsINC Database Search


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MMsINC code: MMs02396746

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OC1CCCCC1C1(CN(Cc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C22H25NO2/c24-20-14-8-7-13-19(20)22(18-11-5-2-6-12-18)16-23(21(22)25)15-17-9-3-1-4-10-17/h1-6,9-12,19-20,24H,7-8,13-16H2/t19-,20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4426 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.29551	SlogP: 3.7843	Reactive groups: 0

Topological Properties
Globularity: 0.20598	Sterimol/B1: 3.84365	Sterimol/B2: 4.30179	Sterimol/B3: 5.00245
Sterimol/B4: 5.72499	Sterimol/L: 14.5929

Surface and Volume Properties
Accessible surface: 588.494	Positive charged surface: 375.275	Negative charged surface: 195.798	Volume: 344.125
Hydrophobic surface: 523.952	Hydrophilic surface: 64.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.