MMsINC Database Search


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MMsINC code: MMs00912467

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCc1cn(nc1C)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H26N4O/c1-5-29-15-20(18(4)28-29)14-26-25(30)22-13-24(19-11-10-16(2)17(3)12-19)27-23-9-7-6-8-21(22)23/h6-13,15H,5,14H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9548 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.20112	SlogP: 5.50626	Reactive groups: 0

Topological Properties
Globularity: 0.0692018	Sterimol/B1: 2.61143	Sterimol/B2: 3.84821	Sterimol/B3: 5.90967
Sterimol/B4: 11.1969	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 725.373	Positive charged surface: 443.948	Negative charged surface: 271.11	Volume: 403
Hydrophobic surface: 621.313	Hydrophilic surface: 104.06

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.