MMsINC Database Search


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MMsINC code: MMs01973382

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1c(nc2n(ncc2c1NC(C)C)CCc1ccccc1)C

InChI:

InChI=1/C17H21N5/c1-12(2)19-16-15-11-18-22(17(15)21-13(3)20-16)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1798 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -3.81277	SlogP: 3.46409	Reactive groups: 0

Topological Properties
Globularity: 0.0299729	Sterimol/B1: 1.969	Sterimol/B2: 3.13409	Sterimol/B3: 3.46113
Sterimol/B4: 7.86434	Sterimol/L: 18.0228

Surface and Volume Properties
Accessible surface: 590.69	Positive charged surface: 403.357	Negative charged surface: 182.571	Volume: 306.125
Hydrophobic surface: 499.515	Hydrophilic surface: 91.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.