MMsINC Database Search


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MMsINC code: MMs01843732

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O(C(C)C)CCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H25N5O/c1-13(2)25-9-5-8-20-18-16-11-23-24(19(16)22-12-21-18)17-7-6-14(3)10-15(17)4/h6-7,10-13H,5,8-9H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2082 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -4.79377	SlogP: 3.65934	Reactive groups: 0

Topological Properties
Globularity: 0.018734	Sterimol/B1: 3.19089	Sterimol/B2: 3.30002	Sterimol/B3: 3.80832
Sterimol/B4: 5.26136	Sterimol/L: 21.8145

Surface and Volume Properties
Accessible surface: 662.702	Positive charged surface: 480.887	Negative charged surface: 177.462	Volume: 348.125
Hydrophobic surface: 534.802	Hydrophilic surface: 127.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.