MMsINC Database Search


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MMsINC code: MMs01928658

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCCC)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3903 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.92844	SlogP: 4.60672	Reactive groups: 0

Topological Properties
Globularity: 0.0294261	Sterimol/B1: 2.11404	Sterimol/B2: 2.44139	Sterimol/B3: 4.33926
Sterimol/B4: 11.9543	Sterimol/L: 17.7783

Surface and Volume Properties
Accessible surface: 666.785	Positive charged surface: 446.537	Negative charged surface: 208.866	Volume: 351.375
Hydrophobic surface: 555.146	Hydrophilic surface: 111.639

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.