MMsINC Database Search


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MMsINC code: MMs00416136

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1c(nc2n(nnc2c1NCC1CC1)Cc1ccccc1)CC

InChI:

InChI=1/C17H20N6/c1-2-14-19-16(18-10-12-8-9-12)15-17(20-14)23(22-21-15)11-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7306 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.41642	SlogP: 2.92027	Reactive groups: 0

Topological Properties
Globularity: 0.0996042	Sterimol/B1: 2.57421	Sterimol/B2: 3.70746	Sterimol/B3: 4.4361
Sterimol/B4: 8.03531	Sterimol/L: 16.3673

Surface and Volume Properties
Accessible surface: 589.744	Positive charged surface: 384.434	Negative charged surface: 205.31	Volume: 309.75
Hydrophobic surface: 423.722	Hydrophilic surface: 166.022

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.