MMsINC Database Search


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MMsINC code: MMs00239724

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncccc2C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C24H25N3O2/c28-24(27-16-5-2-6-17-27)22-10-7-15-25-23(22)26-20-11-13-21(14-12-20)29-18-19-8-3-1-4-9-19/h1,3-4,7-15H,2,5-6,16-18H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.161 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -4.67089	SlogP: 5.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0461027	Sterimol/B1: 3.59881	Sterimol/B2: 3.61025	Sterimol/B3: 4.52788
Sterimol/B4: 6.71022	Sterimol/L: 20.8353

Surface and Volume Properties
Accessible surface: 692.48	Positive charged surface: 461.993	Negative charged surface: 230.486	Volume: 385.75
Hydrophobic surface: 642.36	Hydrophilic surface: 50.12

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.