MMsINC Database Search


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MMsINC code: MMs01181858

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CC(=O)N(C(C)c1ccccc1)Cc1c2c(ncc1)cccc2)C

InChI:

InChI=1/C21H22N2O2/c1-16(17-8-4-3-5-9-17)23(21(24)15-25-2)14-18-12-13-22-20-11-7-6-10-19(18)20/h3-13,16H,14-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.704 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.25131	SlogP: 4.3329	Reactive groups: 0

Topological Properties
Globularity: 0.323687	Sterimol/B1: 2.40572	Sterimol/B2: 3.26406	Sterimol/B3: 7.27571
Sterimol/B4: 8.23172	Sterimol/L: 13.1462

Surface and Volume Properties
Accessible surface: 557.458	Positive charged surface: 375.389	Negative charged surface: 179.091	Volume: 332.625
Hydrophobic surface: 482.26	Hydrophilic surface: 75.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.