MMsINC Database Search


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MMsINC code: MMs00416906

Type: Neutral
Formula: C₁₆H₂₀N₆

SMILES:

n1c(nc2n(nnc2c1NCCCC)Cc1ccccc1)C

InChI:

InChI=1/C16H20N6/c1-3-4-10-17-15-14-16(19-12(2)18-15)22(21-20-14)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0651 kcal/mol

Physical Properties
Molecular Weight: 296.378 g/mol	logS: -3.63014	SlogP: 3.05642	Reactive groups: 0

Topological Properties
Globularity: 0.0696004	Sterimol/B1: 3.17171	Sterimol/B2: 3.6657	Sterimol/B3: 4.57371
Sterimol/B4: 6.74886	Sterimol/L: 17.4771

Surface and Volume Properties
Accessible surface: 586.57	Positive charged surface: 393.759	Negative charged surface: 192.811	Volume: 298.625
Hydrophobic surface: 454.659	Hydrophilic surface: 131.911

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.