MMsINC Database Search


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MMsINC code: MMs01064884

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O=C(NCC)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C18H26N6O/c1-2-19-18(25)13-7-10-23(11-8-13)16-15-17(21-12-20-16)24-9-5-3-4-6-14(24)22-15/h12-13H,2-11H2,1H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3075 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -3.03426	SlogP: 2.17157	Reactive groups: 0

Topological Properties
Globularity: 0.0323963	Sterimol/B1: 2.52869	Sterimol/B2: 2.53305	Sterimol/B3: 3.73017
Sterimol/B4: 8.5228	Sterimol/L: 17.9864

Surface and Volume Properties
Accessible surface: 609.233	Positive charged surface: 503.721	Negative charged surface: 105.512	Volume: 335.5
Hydrophobic surface: 466.504	Hydrophilic surface: 142.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.