MMsINC Database Search


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MMsINC code: MMs01520840

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H23N3O4/c26-19(24-11-13-29-14-12-24)16-25-20(27)22(23-21(25)28,18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,23,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.125 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -3.98982	SlogP: 1.84667	Reactive groups: 0

Topological Properties
Globularity: 0.105639	Sterimol/B1: 2.097	Sterimol/B2: 3.77527	Sterimol/B3: 4.11145
Sterimol/B4: 8.78782	Sterimol/L: 16.2458

Surface and Volume Properties
Accessible surface: 612.157	Positive charged surface: 402.145	Negative charged surface: 210.012	Volume: 371.625
Hydrophobic surface: 518.081	Hydrophilic surface: 94.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.