MMsINC Database Search


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MMsINC code: MMs01843031

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(CC)c1cc2c3ncnc(NCCCN4CCCC4=O)c3[nH]c2cc1

InChI:

InChI=1/C19H23N5O2/c1-2-26-13-6-7-15-14(11-13)17-18(23-15)19(22-12-21-17)20-8-4-10-24-9-3-5-16(24)25/h6-7,11-12,23H,2-5,8-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0531 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.37931	SlogP: 2.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0178954	Sterimol/B1: 3.33411	Sterimol/B2: 3.50918	Sterimol/B3: 4.07048
Sterimol/B4: 6.76765	Sterimol/L: 21.6394

Surface and Volume Properties
Accessible surface: 656.413	Positive charged surface: 477.438	Negative charged surface: 173.034	Volume: 342.75
Hydrophobic surface: 481.731	Hydrophilic surface: 174.682

Pharmacophoric Properties
Hydrogen bond donors: 2	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.