MMsINC Database Search


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MMsINC code: MMs02797716

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)C)Nc1ccccc1

InChI:

InChI=1/C22H21N5O/c1-15-19(26-22(28)25-18-11-7-4-8-12-18)13-20-21(23-15)27(16(2)24-20)14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2578 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.61826	SlogP: 5.00684	Reactive groups: 0

Topological Properties
Globularity: 0.0447121	Sterimol/B1: 2.18957	Sterimol/B2: 2.39437	Sterimol/B3: 5.04941
Sterimol/B4: 8.67718	Sterimol/L: 18.9781

Surface and Volume Properties
Accessible surface: 649.214	Positive charged surface: 405.386	Negative charged surface: 243.828	Volume: 364.5
Hydrophobic surface: 559.211	Hydrophilic surface: 90.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.