MMsINC Database Search


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MMsINC code: MMs01064802

Type: Neutral
Formula: C₂₀H₂₈N₆O₂

SMILES:

O1CCN(CC1)C(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C20H28N6O2/c27-20(24-9-11-28-12-10-24)15-5-4-7-25(13-15)18-17-19(22-14-21-18)26-8-3-1-2-6-16(26)23-17/h14-15H,1-13H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.182 kcal/mol

Physical Properties
Molecular Weight: 384.484 g/mol	logS: -2.89254	SlogP: 1.89427	Reactive groups: 0

Topological Properties
Globularity: 0.0564768	Sterimol/B1: 2.097	Sterimol/B2: 2.32611	Sterimol/B3: 5.46526
Sterimol/B4: 7.84019	Sterimol/L: 18.0623

Surface and Volume Properties
Accessible surface: 635.796	Positive charged surface: 539.01	Negative charged surface: 96.7866	Volume: 370.125
Hydrophobic surface: 523.815	Hydrophilic surface: 111.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.