MMsINC Database Search


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MMsINC code: MMs01804047

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CC(C)C)c1ccncc1

InChI:

InChI=1/C21H21N5O/c1-13(2)12-26-20-17(11-16-6-4-5-14(3)18(16)23-20)19(25-26)24-21(27)15-7-9-22-10-8-15/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)=88.3377 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.30154	SlogP: 4.46262	Reactive groups: 0

Topological Properties
Globularity: 0.0300785	Sterimol/B1: 2.53229	Sterimol/B2: 4.12343	Sterimol/B3: 5.73363
Sterimol/B4: 7.82128	Sterimol/L: 17.0269

Surface and Volume Properties
Accessible surface: 627.616	Positive charged surface: 411.437	Negative charged surface: 205.996	Volume: 349.625
Hydrophobic surface: 515.673	Hydrophilic surface: 111.943

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.