MMsINC Database Search


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MMsINC code: MMs01152532

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCCC)CCC(=O)NCCc1ncccc1)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9147 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -0.8845	SlogP: 1.86287	Reactive groups: 0

Topological Properties
Globularity: 0.0477302	Sterimol/B1: 2.31567	Sterimol/B2: 2.68263	Sterimol/B3: 4.31856
Sterimol/B4: 10.0731	Sterimol/L: 18.9521

Surface and Volume Properties
Accessible surface: 662.657	Positive charged surface: 502.831	Negative charged surface: 159.826	Volume: 356.625
Hydrophobic surface: 540.468	Hydrophilic surface: 122.189

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.