MMsINC Database Search


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MMsINC code: MMs01064950

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NCc1ccc(cc1)CC

InChI:

InChI=1/C18H21N5/c1-2-13-6-8-14(9-7-13)11-19-17-16-18(21-12-20-17)23-10-4-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.469 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.64994	SlogP: 3.86984	Reactive groups: 0

Topological Properties
Globularity: 0.0366511	Sterimol/B1: 3.61311	Sterimol/B2: 3.64714	Sterimol/B3: 3.80146
Sterimol/B4: 6.55302	Sterimol/L: 18.791

Surface and Volume Properties
Accessible surface: 588.577	Positive charged surface: 447.481	Negative charged surface: 141.096	Volume: 312.25
Hydrophobic surface: 466.346	Hydrophilic surface: 122.231

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.