MMsINC Database Search


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MMsINC code: MMs00897424

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(CCCCC(=O)N2CCc3c(C2)cccc3)C(=O)Nc2c1cccc2

InChI:

InChI=1/C22H23N3O3/c26-20(24-14-12-16-7-1-2-8-17(16)15-24)11-5-6-13-25-21(27)18-9-3-4-10-19(18)23-22(25)28/h1-4,7-10H,5-6,11-15H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0825 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.13572	SlogP: 3.69587	Reactive groups: 0

Topological Properties
Globularity: 0.0496663	Sterimol/B1: 2.93553	Sterimol/B2: 3.59158	Sterimol/B3: 3.87561
Sterimol/B4: 7.0356	Sterimol/L: 19.344

Surface and Volume Properties
Accessible surface: 661.342	Positive charged surface: 420.099	Negative charged surface: 241.243	Volume: 362.375
Hydrophobic surface: 536.685	Hydrophilic surface: 124.657

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.