MMsINC Database Search


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MMsINC code: MMs01160771

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(Nc1ccccc1CC)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H27N5O/c1-4-17-10-8-9-13-20(17)26-24(30)29-15-14-21-19(16-29)23(28(2)3)27-22(25-21)18-11-6-5-7-12-18/h5-13H,4,14-16H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.55 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.92977	SlogP: 4.62854	Reactive groups: 0

Topological Properties
Globularity: 0.0573639	Sterimol/B1: 3.04504	Sterimol/B2: 3.31432	Sterimol/B3: 4.65652
Sterimol/B4: 8.47009	Sterimol/L: 18.9499

Surface and Volume Properties
Accessible surface: 694.587	Positive charged surface: 481.225	Negative charged surface: 208.551	Volume: 406.125
Hydrophobic surface: 627.847	Hydrophilic surface: 66.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.