MMsINC Database Search


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MMsINC code: MMs02088337

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1nnc(N2CCCCC2)cc1)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c28-23(17-29-20-7-3-1-4-8-20)24-19-11-9-18(10-12-19)21-13-14-22(26-25-21)27-15-5-2-6-16-27/h1,3-4,7-14H,2,5-6,15-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.522 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.55437	SlogP: 4.1514	Reactive groups: 0

Topological Properties
Globularity: 0.010196	Sterimol/B1: 3.06038	Sterimol/B2: 3.16938	Sterimol/B3: 3.6221
Sterimol/B4: 5.0728	Sterimol/L: 24.5399

Surface and Volume Properties
Accessible surface: 697.69	Positive charged surface: 441.818	Negative charged surface: 250.465	Volume: 381.125
Hydrophobic surface: 592.354	Hydrophilic surface: 105.336

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