MMsINC Database Search


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MMsINC code: MMs00851150

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NC(C)(C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C17H21N5/c1-11-6-7-14(12(2)8-11)22-16-13(9-20-22)15(18-10-19-16)21-17(3,4)5/h6-10H,1-5H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2365 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.77657	SlogP: 3.64274	Reactive groups: 0

Topological Properties
Globularity: 0.0453622	Sterimol/B1: 3.36012	Sterimol/B2: 3.44499	Sterimol/B3: 3.45739
Sterimol/B4: 5.50616	Sterimol/L: 17.0846

Surface and Volume Properties
Accessible surface: 553.709	Positive charged surface: 380.226	Negative charged surface: 169.13	Volume: 302
Hydrophobic surface: 445.287	Hydrophilic surface: 108.422

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.