MMsINC Database Search


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MMsINC code: MMs00749629

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(CCNC(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)CCC

InChI:

InChI=1/C22H23NO2/c1-2-6-17-11-13-19(14-12-17)25-16-15-23-22(24)21-10-5-8-18-7-3-4-9-20(18)21/h3-5,7-14H,2,6,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8024 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.75797	SlogP: 4.60107	Reactive groups: 0

Topological Properties
Globularity: 0.0210642	Sterimol/B1: 3.23721	Sterimol/B2: 3.50346	Sterimol/B3: 4.46301
Sterimol/B4: 4.90465	Sterimol/L: 21.5921

Surface and Volume Properties
Accessible surface: 642.549	Positive charged surface: 396.537	Negative charged surface: 235.434	Volume: 345.125
Hydrophobic surface: 583.589	Hydrophilic surface: 58.96

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

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.