MMsINC Database Search


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MMsINC code: MMs01249554

Type: Neutral
Formula: C₂₄H₁₉N₅O₂

SMILES:

Oc1cc(-n2c3nc4c(nc3c(C(=O)NCc3ccccc3)c2N)cccc4)ccc1

InChI:

InChI=1/C24H19N5O2/c25-22-20(24(31)26-14-15-7-2-1-3-8-15)21-23(28-19-12-5-4-11-18(19)27-21)29(22)16-9-6-10-17(30)13-16/h1-13,30H,14,25H2,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.114 kcal/mol

Physical Properties
Molecular Weight: 409.449 g/mol	logS: -5.95449	SlogP: 4.0579	Reactive groups: 0

Topological Properties
Globularity: 0.10087	Sterimol/B1: 2.80672	Sterimol/B2: 5.49951	Sterimol/B3: 6.31107
Sterimol/B4: 8.6933	Sterimol/L: 16.3322

Surface and Volume Properties
Accessible surface: 707.04	Positive charged surface: 403.131	Negative charged surface: 303.909	Volume: 384.25
Hydrophobic surface: 526.913	Hydrophilic surface: 180.127

Pharmacophoric Properties
Hydrogen bond donors: 3	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.