MMsINC Database Search


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MMsINC code: MMs00170583

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C26H25N3O2/c1-17-8-11-20(12-9-17)25-21-6-4-5-7-22(21)26(31)29(28-25)15-14-24(30)27-23-13-10-18(2)16-19(23)3/h4-13,16H,14-15H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.351 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.84002	SlogP: 4.84886	Reactive groups: 0

Topological Properties
Globularity: 0.0467905	Sterimol/B1: 2.42987	Sterimol/B2: 4.15326	Sterimol/B3: 4.23169
Sterimol/B4: 10.8916	Sterimol/L: 20.0869

Surface and Volume Properties
Accessible surface: 728.483	Positive charged surface: 438.651	Negative charged surface: 289.833	Volume: 410.375
Hydrophobic surface: 653.221	Hydrophilic surface: 75.262

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.