MMsINC Database Search


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MMsINC code: MMs01159510

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCCCC)CCC(=O)NCc1ncccc1)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7104 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -1.33825	SlogP: 2.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0465059	Sterimol/B1: 2.99091	Sterimol/B2: 3.40911	Sterimol/B3: 3.57847
Sterimol/B4: 9.47671	Sterimol/L: 19.2072

Surface and Volume Properties
Accessible surface: 662.49	Positive charged surface: 501.895	Negative charged surface: 160.595	Volume: 355.625
Hydrophobic surface: 531.799	Hydrophilic surface: 130.691

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.