MMsINC Database Search


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MMsINC code: MMs01025969

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C22H22N4O2/c1-16-8-10-17(11-9-16)15-24-20(27)7-4-14-26-21-18(5-2-12-23-21)25-13-3-6-19(25)22(26)28/h2-3,5-6,8-13H,4,7,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.446 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.46859	SlogP: 3.50392	Reactive groups: 0

Topological Properties
Globularity: 0.0262524	Sterimol/B1: 2.83409	Sterimol/B2: 4.16675	Sterimol/B3: 5.31701
Sterimol/B4: 5.46369	Sterimol/L: 20.9675

Surface and Volume Properties
Accessible surface: 683.824	Positive charged surface: 419.039	Negative charged surface: 264.785	Volume: 365
Hydrophobic surface: 561.089	Hydrophilic surface: 122.735

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.