MMsINC Database Search


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MMsINC code: MMs01206612

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1cnn(c1-c1ccccc1)-c1ccccc1C

InChI:

InChI=1/C23H24N4O2/c1-17-8-6-7-11-21(17)27-22(19-9-4-3-5-10-19)20(16-24-27)23(29)26-14-12-25(13-15-26)18(2)28/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.48 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.35736	SlogP: 3.15202	Reactive groups: 0

Topological Properties
Globularity: 0.12072	Sterimol/B1: 2.3509	Sterimol/B2: 2.81557	Sterimol/B3: 5.91879
Sterimol/B4: 9.13665	Sterimol/L: 16.5934

Surface and Volume Properties
Accessible surface: 636.53	Positive charged surface: 403.248	Negative charged surface: 233.282	Volume: 379.875
Hydrophobic surface: 556.515	Hydrophilic surface: 80.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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.