MMsINC Database Search


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MMsINC code: MMs00168915

Type: Neutral
Formula: C₂₁H₂₃N₅O

SMILES:

O=C1CC(Cc2nc(ncc12)Nc1nc(c2cc(C)c(cc2n1)C)C)(C)C

InChI:

InChI=1/C21H23N5O/c1-11-6-14-13(3)23-20(24-16(14)7-12(11)2)26-19-22-10-15-17(25-19)8-21(4,5)9-18(15)27/h6-7,10H,8-9H2,1-5H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7335 kcal/mol

Physical Properties
Molecular Weight: 361.449 g/mol	logS: -6.87814	SlogP: 4.24373	Reactive groups: 0

Topological Properties
Globularity: 0.0202944	Sterimol/B1: 3.36585	Sterimol/B2: 3.45854	Sterimol/B3: 3.75472
Sterimol/B4: 5.28107	Sterimol/L: 19.126

Surface and Volume Properties
Accessible surface: 621.933	Positive charged surface: 415.643	Negative charged surface: 200.698	Volume: 355.25
Hydrophobic surface: 467.996	Hydrophilic surface: 153.937

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.