MMsINC Database Search


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MMsINC code: MMs02729388

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)Nc1cc(C)c(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C25H28N4O2/c1-18-9-10-22(15-19(18)2)28-24(30)12-14-29(13-11-21-7-5-4-6-8-21)25(31)23-17-26-20(3)16-27-23/h4-10,15-17H,11-14H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.398 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -4.03061	SlogP: 4.11553	Reactive groups: 0

Topological Properties
Globularity: 0.0406371	Sterimol/B1: 2.54279	Sterimol/B2: 3.33203	Sterimol/B3: 4.46996
Sterimol/B4: 11.1348	Sterimol/L: 19.4252

Surface and Volume Properties
Accessible surface: 757.435	Positive charged surface: 484.249	Negative charged surface: 273.186	Volume: 420.375
Hydrophobic surface: 676.011	Hydrophilic surface: 81.424

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.