MMsINC Database Search


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MMsINC code: MMs00103163

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(cnc2c1NCc1ccccc1)CCC(C)C

InChI:

InChI=1/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.509 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.80099	SlogP: 4.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0537671	Sterimol/B1: 2.5276	Sterimol/B2: 4.42924	Sterimol/B3: 4.85468
Sterimol/B4: 4.95257	Sterimol/L: 18.467

Surface and Volume Properties
Accessible surface: 583.645	Positive charged surface: 424.31	Negative charged surface: 159.334	Volume: 303.625
Hydrophobic surface: 446.342	Hydrophilic surface: 137.303

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.