MMsINC Database Search


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MMsINC code: MMs01061931

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(NCc1ccc(cc1)CC)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3538 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.60282	SlogP: 3.21457	Reactive groups: 0

Topological Properties
Globularity: 0.0626303	Sterimol/B1: 3.55351	Sterimol/B2: 4.45328	Sterimol/B3: 4.86935
Sterimol/B4: 5.11728	Sterimol/L: 19.8801

Surface and Volume Properties
Accessible surface: 632.564	Positive charged surface: 397.829	Negative charged surface: 234.735	Volume: 337.625
Hydrophobic surface: 490.87	Hydrophilic surface: 141.694

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.