MMsINC Database Search


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MMsINC code: MMs00332740

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O=C(N)C1CCN(CC1)C(C(C)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C18H26N6O/c1-13(2)16(23-10-8-15(9-11-23)17(19)25)18-20-21-22-24(18)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,19,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6358 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -2.01881	SlogP: 1.9777	Reactive groups: 0

Topological Properties
Globularity: 0.199054	Sterimol/B1: 2.22926	Sterimol/B2: 3.07126	Sterimol/B3: 6.83502
Sterimol/B4: 8.89974	Sterimol/L: 13.9604

Surface and Volume Properties
Accessible surface: 567.562	Positive charged surface: 347.086	Negative charged surface: 186.78	Volume: 336.5
Hydrophobic surface: 397.308	Hydrophilic surface: 170.254

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

MMs00332741
ASINEX-ZINC04399663