MMsINC Database Search


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MMsINC code: MMs01137578

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O=C(N(CCCCC)CCC(=O)NCc1cccnc1)c1nccnc1

InChI:

InChI=1/C19H25N5O2/c1-2-3-4-11-24(19(26)17-15-21-9-10-22-17)12-7-18(25)23-14-16-6-5-8-20-13-16/h5-6,8-10,13,15H,2-4,7,11-12,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2511 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -1.18533	SlogP: 2.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0457949	Sterimol/B1: 2.68177	Sterimol/B2: 3.36693	Sterimol/B3: 3.57828
Sterimol/B4: 9.41303	Sterimol/L: 19.1824

Surface and Volume Properties
Accessible surface: 661.3	Positive charged surface: 508.319	Negative charged surface: 152.98	Volume: 356.25
Hydrophobic surface: 526.29	Hydrophilic surface: 135.01

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.