MMsINC Database Search


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MMsINC code: MMs03699403

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)N1CCCCC1)C

InChI:

InChI=1/C19H23N5O/c1-3-24-17-14(8-7-11-20-17)19(25)22(2)15-9-10-16(21-18(15)24)23-12-5-4-6-13-23/h7-11H,3-6,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.591 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.78092	SlogP: 3.2149	Reactive groups: 0

Topological Properties
Globularity: 0.195987	Sterimol/B1: 2.50931	Sterimol/B2: 5.19271	Sterimol/B3: 5.78063
Sterimol/B4: 7.37772	Sterimol/L: 14.2172

Surface and Volume Properties
Accessible surface: 575.408	Positive charged surface: 433.452	Negative charged surface: 141.955	Volume: 331.25
Hydrophobic surface: 490.275	Hydrophilic surface: 85.133

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.