MMsINC Database Search


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MMsINC code: MMs00903064

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C25H25N3O2/c1-4-30-22-12-10-21(11-13-22)28-18(3)27-23-15-20(9-14-24(23)28)25(29)26-16-19-7-5-17(2)6-8-19/h5-15H,4,16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.136 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.28028	SlogP: 5.23744	Reactive groups: 0

Topological Properties
Globularity: 0.0350221	Sterimol/B1: 2.22564	Sterimol/B2: 3.57662	Sterimol/B3: 3.90771
Sterimol/B4: 10.5545	Sterimol/L: 20.32

Surface and Volume Properties
Accessible surface: 736.085	Positive charged surface: 455.211	Negative charged surface: 280.874	Volume: 401
Hydrophobic surface: 633.027	Hydrophilic surface: 103.058

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.