MMsINC Database Search


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MMsINC code: MMs00505019

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CC(C1)C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C20H25N5/c1-14-4-6-17(7-5-14)12-25-20-18(9-23-25)19(21-13-22-20)24-10-15(2)8-16(3)11-24/h4-7,9,13,15-16H,8,10-12H2,1-3H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.912 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -4.86715	SlogP: 3.93172	Reactive groups: 0

Topological Properties
Globularity: 0.10657	Sterimol/B1: 2.2574	Sterimol/B2: 4.10945	Sterimol/B3: 5.63662
Sterimol/B4: 6.83506	Sterimol/L: 17.6059

Surface and Volume Properties
Accessible surface: 611.41	Positive charged surface: 446.748	Negative charged surface: 160.279	Volume: 342.375
Hydrophobic surface: 494.248	Hydrophilic surface: 117.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.