MMsINC Database Search


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MMsINC code: MMs01064109

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O(CC)c1ccccc1CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C19H23N5O/c1-2-25-15-9-6-5-8-14(15)12-20-18-17-19(22-13-21-18)24-11-7-3-4-10-16(24)23-17/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1792 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -4.24016	SlogP: 4.09627	Reactive groups: 0

Topological Properties
Globularity: 0.131533	Sterimol/B1: 2.47307	Sterimol/B2: 3.18592	Sterimol/B3: 6.06676
Sterimol/B4: 7.68963	Sterimol/L: 16.0673

Surface and Volume Properties
Accessible surface: 619.099	Positive charged surface: 472.338	Negative charged surface: 146.761	Volume: 336
Hydrophobic surface: 500.121	Hydrophilic surface: 118.978

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.