MMsINC Database Search


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MMsINC code: MMs01148336

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C20H27N5O/c1-6-24(5)19-17-12-25(10-9-18(17)21-15(4)22-19)20(26)23-16-8-7-13(2)14(3)11-16/h7-8,11H,6,9-10,12H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4362 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -3.83576	SlogP: 3.71453	Reactive groups: 0

Topological Properties
Globularity: 0.0997985	Sterimol/B1: 2.18028	Sterimol/B2: 2.21081	Sterimol/B3: 6.52711
Sterimol/B4: 8.99185	Sterimol/L: 17.0887

Surface and Volume Properties
Accessible surface: 649.754	Positive charged surface: 468.043	Negative charged surface: 181.711	Volume: 359.875
Hydrophobic surface: 569.11	Hydrophilic surface: 80.644

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.