MMsINC Database Search


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MMsINC code: MMs03186719

Type: Neutral
Formula: C₁₇H₂₂N₆

SMILES:

n1c(nc2n(nnc2c1NCCCC)Cc1ccccc1)CC

InChI:

InChI=1/C17H22N6/c1-3-5-11-18-16-15-17(20-14(4-2)19-16)23(22-21-15)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3293 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -3.83191	SlogP: 3.31037	Reactive groups: 0

Topological Properties
Globularity: 0.0753599	Sterimol/B1: 3.17518	Sterimol/B2: 3.66033	Sterimol/B3: 4.50472
Sterimol/B4: 8.28614	Sterimol/L: 17.4796

Surface and Volume Properties
Accessible surface: 616.603	Positive charged surface: 419.853	Negative charged surface: 196.75	Volume: 315.75
Hydrophobic surface: 468.287	Hydrophilic surface: 148.316

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.