MMsINC Database Search


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MMsINC code: MMs01836102

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O(C)c1cc2c(nc3n(nc(NC(=O)c4ccncc4)c3c2)CC(C)C)cc1

InChI:

InChI=1/C21H21N5O2/c1-13(2)12-26-20-17(11-15-10-16(28-3)4-5-18(15)23-20)19(25-26)24-21(27)14-6-8-22-9-7-14/h4-11,13H,12H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0386 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.19145	SlogP: 4.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0261272	Sterimol/B1: 2.43391	Sterimol/B2: 3.61422	Sterimol/B3: 4.11451
Sterimol/B4: 10.3776	Sterimol/L: 18.2807

Surface and Volume Properties
Accessible surface: 654.217	Positive charged surface: 457.018	Negative charged surface: 186.303	Volume: 359.75
Hydrophobic surface: 529.149	Hydrophilic surface: 125.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.