MMsINC Database Search


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MMsINC code: MMs00159008

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-12-23-17-7-5-4-6-16(17)19(24)18(21(23)26)20(25)22-13-15-10-8-14(2)9-11-15/h4-11,24H,3,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7199 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.73624	SlogP: 3.60352	Reactive groups: 0

Topological Properties
Globularity: 0.0768886	Sterimol/B1: 2.36059	Sterimol/B2: 3.80378	Sterimol/B3: 4.89326
Sterimol/B4: 9.01903	Sterimol/L: 17.7054

Surface and Volume Properties
Accessible surface: 631.657	Positive charged surface: 384.01	Negative charged surface: 247.647	Volume: 345
Hydrophobic surface: 504.15	Hydrophilic surface: 127.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.