MMsINC Database Search


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MMsINC code: MMs00333920

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1

InChI:

InChI=1/C23H22N4O2/c28-22(19-7-4-12-24-17-19)25-20-8-10-21(11-9-20)26-13-15-27(16-14-26)23(29)18-5-2-1-3-6-18/h1-12,17H,13-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.878 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.00746	SlogP: 3.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0319129	Sterimol/B1: 2.3032	Sterimol/B2: 3.3049	Sterimol/B3: 4.3584
Sterimol/B4: 6.33361	Sterimol/L: 21.6232

Surface and Volume Properties
Accessible surface: 661.802	Positive charged surface: 432.381	Negative charged surface: 229.421	Volume: 370.75
Hydrophobic surface: 559.739	Hydrophilic surface: 102.063

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.