MMsINC Database Search


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MMsINC code: MMs01064117

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C19H23N5O2/c1-25-14-7-8-15(26-2)13(10-14)11-20-18-17-19(22-12-21-18)24-9-5-3-4-6-16(24)23-17/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1117 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.96333	SlogP: 3.71477	Reactive groups: 0

Topological Properties
Globularity: 0.116454	Sterimol/B1: 2.45985	Sterimol/B2: 2.97824	Sterimol/B3: 7.53254
Sterimol/B4: 7.9583	Sterimol/L: 17.5123

Surface and Volume Properties
Accessible surface: 632.981	Positive charged surface: 523	Negative charged surface: 109.981	Volume: 340.5
Hydrophobic surface: 523.426	Hydrophilic surface: 109.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.