MMsINC Database Search


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MMsINC code: MMs01064104

Type: Neutral
Formula: C₁₅H₂₃N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1NCCC(C)C

InChI:

InChI=1/C15H23N5/c1-11(2)7-8-16-14-13-15(18-10-17-14)20-9-5-3-4-6-12(20)19-13/h10-11H,3-9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8228 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -3.65409	SlogP: 3.27707	Reactive groups: 0

Topological Properties
Globularity: 0.0334731	Sterimol/B1: 2.53482	Sterimol/B2: 2.84307	Sterimol/B3: 3.81359
Sterimol/B4: 6.96197	Sterimol/L: 16.936

Surface and Volume Properties
Accessible surface: 542.073	Positive charged surface: 441.126	Negative charged surface: 100.948	Volume: 280.25
Hydrophobic surface: 401.443	Hydrophilic surface: 140.63

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.