MMsINC Database Search


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MMsINC code: MMs01064915

Type: Neutral
Formula: C₂₀H₃₀N₆O

SMILES:

O=C(N(CC)CC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C20H30N6O/c1-3-24(4-2)20(27)15-9-12-25(13-10-15)18-17-19(22-14-21-18)26-11-7-5-6-8-16(26)23-17/h14-15H,3-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.001 kcal/mol

Physical Properties
Molecular Weight: 370.501 g/mol	logS: -3.25548	SlogP: 2.90387	Reactive groups: 0

Topological Properties
Globularity: 0.0402338	Sterimol/B1: 3.29562	Sterimol/B2: 3.44417	Sterimol/B3: 4.62235
Sterimol/B4: 6.33736	Sterimol/L: 18.7928

Surface and Volume Properties
Accessible surface: 641.084	Positive charged surface: 525.301	Negative charged surface: 115.783	Volume: 368.25
Hydrophobic surface: 500.044	Hydrophilic surface: 141.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.