MMsINC Database Search


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MMsINC code: MMs01858458

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CCCC)c1cccnc1

InChI:

InChI=1/C21H21N5O/c1-3-4-11-26-20-17(12-15-8-5-7-14(2)18(15)23-20)19(25-26)24-21(27)16-9-6-10-22-13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9215 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.61499	SlogP: 4.60672	Reactive groups: 0

Topological Properties
Globularity: 0.0316208	Sterimol/B1: 2.12819	Sterimol/B2: 2.34652	Sterimol/B3: 4.353
Sterimol/B4: 12.1083	Sterimol/L: 17.294

Surface and Volume Properties
Accessible surface: 652.857	Positive charged surface: 437.405	Negative charged surface: 205.275	Volume: 351
Hydrophobic surface: 548.421	Hydrophilic surface: 104.436

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.