MMsINC Database Search


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MMsINC code: MMs01169392

Type: Neutral
Formula: C₂₂H₃₂N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CCC)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H32N4O3/c1-4-12-26(22(28)23-16-19-9-6-5-7-10-19)18-21(27)25(14-15-29-3)17-20-11-8-13-24(20)2/h5-11,13H,4,12,14-18H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6493 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -2.26249	SlogP: 3.5139	Reactive groups: 0

Topological Properties
Globularity: 0.0736447	Sterimol/B1: 2.34375	Sterimol/B2: 2.82742	Sterimol/B3: 4.42139
Sterimol/B4: 10.8039	Sterimol/L: 17.6844

Surface and Volume Properties
Accessible surface: 730.134	Positive charged surface: 529.541	Negative charged surface: 200.593	Volume: 415.75
Hydrophobic surface: 633.388	Hydrophilic surface: 96.746

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.