MMsINC Database Search


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MMsINC code: MMs00960979

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(Nc1ncccc1)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C

InChI:

InChI=1/C23H23N5O/c1-15-19(12-13-21(29)26-20-11-7-8-14-24-20)17(3)28-23(25-15)22(16(2)27-28)18-9-5-4-6-10-18/h4-11,14H,12-13H2,1-3H3,(H,24,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.441 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.77951	SlogP: 5.00942	Reactive groups: 0

Topological Properties
Globularity: 0.0545305	Sterimol/B1: 2.27345	Sterimol/B2: 2.45153	Sterimol/B3: 5.12297
Sterimol/B4: 7.36553	Sterimol/L: 20.592

Surface and Volume Properties
Accessible surface: 690.823	Positive charged surface: 428.046	Negative charged surface: 262.776	Volume: 382.5
Hydrophobic surface: 606.998	Hydrophilic surface: 83.825

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.