MMsINC Database Search


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MMsINC code: MMs01064961

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CCNc1ncnc2n3CCCCc3nc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0973 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.82303	SlogP: 3.10074	Reactive groups: 0

Topological Properties
Globularity: 0.0639037	Sterimol/B1: 2.47894	Sterimol/B2: 3.87257	Sterimol/B3: 5.36742
Sterimol/B4: 8.18092	Sterimol/L: 19.265

Surface and Volume Properties
Accessible surface: 646.977	Positive charged surface: 536.537	Negative charged surface: 110.44	Volume: 344.25
Hydrophobic surface: 534.097	Hydrophilic surface: 112.88

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.