MMsINC Database Search


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MMsINC code: MMs02916439

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CCNC(=O)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2)C

InChI:

InChI=1/C21H22N2O2/c1-14-8-10-16(11-9-14)20-15(2)19(21(24)22-12-13-25-3)17-6-4-5-7-18(17)23-20/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.842 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.29176	SlogP: 3.89484	Reactive groups: 0

Topological Properties
Globularity: 0.0957404	Sterimol/B1: 3.75829	Sterimol/B2: 3.7673	Sterimol/B3: 4.50993
Sterimol/B4: 9.41208	Sterimol/L: 16.0175

Surface and Volume Properties
Accessible surface: 627.699	Positive charged surface: 406.413	Negative charged surface: 212.812	Volume: 337.25
Hydrophobic surface: 568.372	Hydrophilic surface: 59.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.