MMsINC Database Search


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MMsINC code: MMs01064978

Type: Neutral
Formula: C₁₆H₂₃N₅

SMILES:

n1cnc2n3CCCCc3nc2c1N1CC(CC(C1)C)C

InChI:

InChI=1/C16H23N5/c1-11-7-12(2)9-20(8-11)15-14-16(18-10-17-15)21-6-4-3-5-13(21)19-14/h10-12H,3-9H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2082 kcal/mol

Physical Properties
Molecular Weight: 285.395 g/mol	logS: -3.18154	SlogP: 2.91127	Reactive groups: 0

Topological Properties
Globularity: 0.0851617	Sterimol/B1: 2.09151	Sterimol/B2: 2.53726	Sterimol/B3: 4.98521
Sterimol/B4: 8.42408	Sterimol/L: 14.3456

Surface and Volume Properties
Accessible surface: 529.006	Positive charged surface: 444.816	Negative charged surface: 84.1905	Volume: 285.25
Hydrophobic surface: 413.539	Hydrophilic surface: 115.467

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.