MMsINC Database Search


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MMsINC code: MMs01064847

Type: Neutral
Formula: C₂₀H₃₀N₆O₂

SMILES:

O(CCCNC(=O)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12)C

InChI:

InChI=1/C20H30N6O2/c1-28-13-5-9-21-20(27)15-7-11-25(12-8-15)18-17-19(23-14-22-18)26-10-4-2-3-6-16(26)24-17/h14-15H,2-13H2,1H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.69 kcal/mol

Physical Properties
Molecular Weight: 386.5 g/mol	logS: -3.05146	SlogP: 2.18817	Reactive groups: 0

Topological Properties
Globularity: 0.0221047	Sterimol/B1: 2.74045	Sterimol/B2: 3.01432	Sterimol/B3: 3.46309
Sterimol/B4: 8.34626	Sterimol/L: 21.1881

Surface and Volume Properties
Accessible surface: 694.739	Positive charged surface: 600.359	Negative charged surface: 94.3804	Volume: 380.5
Hydrophobic surface: 566.885	Hydrophilic surface: 127.854

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.