MMsINC Database Search


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MMsINC code: MMs01064839

Type: Neutral
Formula: C₂₁H₃₀N₆O₂

SMILES:

O1CCCC1CNC(=O)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C21H30N6O2/c28-21(22-13-16-5-4-12-29-16)15-7-10-26(11-8-15)19-18-20(24-14-23-19)27-9-3-1-2-6-17(27)25-18/h14-16H,1-13H2,(H,22,28)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.739 kcal/mol

Physical Properties
Molecular Weight: 398.511 g/mol	logS: -3.40207	SlogP: 2.33067	Reactive groups: 0

Topological Properties
Globularity: 0.0296004	Sterimol/B1: 2.47713	Sterimol/B2: 2.53411	Sterimol/B3: 4.05722
Sterimol/B4: 8.80604	Sterimol/L: 19.4654

Surface and Volume Properties
Accessible surface: 690.437	Positive charged surface: 580.919	Negative charged surface: 109.518	Volume: 383.875
Hydrophobic surface: 564.938	Hydrophilic surface: 125.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.