MMsINC Database Search


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MMsINC code: MMs00590620

Type: Neutral
Formula: C₁₉H₂₇N₅O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1[nH]nc(c1)C(C)(C)C

InChI:

InChI=1/C19H27N5O/c1-6-24(7-2)15-10-8-14(9-11-15)13-20-23-18(25)16-12-17(22-21-16)19(3,4)5/h8-13H,6-7H2,1-5H3,(H,21,22)(H,23,25)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6214 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -3.62764	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0205907	Sterimol/B1: 2.50845	Sterimol/B2: 2.65934	Sterimol/B3: 4.57616
Sterimol/B4: 6.75528	Sterimol/L: 20.8448

Surface and Volume Properties
Accessible surface: 657.203	Positive charged surface: 441.399	Negative charged surface: 215.804	Volume: 356.125
Hydrophobic surface: 418.411	Hydrophilic surface: 238.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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.