MMsINC Database Search


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MMsINC code: MMs02844553

Type: Neutral
Formula: C₁₈H₂₄N₆O

SMILES:

OCCCNc1nc(NCc2ccccc2)c2ncn(c2n1)C(C)C

InChI:

InChI=1/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8762 kcal/mol

Physical Properties
Molecular Weight: 340.431 g/mol	logS: -4.29342	SlogP: 3.1755	Reactive groups: 0

Topological Properties
Globularity: 0.0736471	Sterimol/B1: 2.37244	Sterimol/B2: 4.05951	Sterimol/B3: 4.87673
Sterimol/B4: 10.531	Sterimol/L: 16.0321

Surface and Volume Properties
Accessible surface: 656.093	Positive charged surface: 474.896	Negative charged surface: 181.196	Volume: 342.5
Hydrophobic surface: 464.909	Hydrophilic surface: 191.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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.