MMsINC Database Search


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MMsINC code: MMs01863216

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O(CCNC(=O)c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)C

InChI:

InChI=1/C19H25N5O2/c1-12(2)8-10-24-17(20)15(19(25)21-9-11-26-3)16-18(24)23-14-7-5-4-6-13(14)22-16/h4-7,12H,8-11,20H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0784 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -4.42674	SlogP: 2.8554	Reactive groups: 0

Topological Properties
Globularity: 0.120661	Sterimol/B1: 2.15874	Sterimol/B2: 2.75742	Sterimol/B3: 5.8616
Sterimol/B4: 11.9212	Sterimol/L: 15.7025

Surface and Volume Properties
Accessible surface: 668.819	Positive charged surface: 482.43	Negative charged surface: 186.388	Volume: 352
Hydrophobic surface: 497.264	Hydrophilic surface: 171.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.