MMsINC Database Search


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MMsINC code: MMs00847674

Type: Neutral
Formula: C₁₅H₂₂N₄O₂

SMILES:

O=C(NCc1cccnc1)C1CCN(CC1)C(=O)N(C)C

InChI:

InChI=1/C15H22N4O2/c1-18(2)15(21)19-8-5-13(6-9-19)14(20)17-11-12-4-3-7-16-10-12/h3-4,7,10,13H,5-6,8-9,11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0093 kcal/mol

Physical Properties
Molecular Weight: 290.367 g/mol	logS: -0.38354	SlogP: 1.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0578081	Sterimol/B1: 2.54747	Sterimol/B2: 3.04657	Sterimol/B3: 4.07489
Sterimol/B4: 6.13282	Sterimol/L: 16.7565

Surface and Volume Properties
Accessible surface: 548.072	Positive charged surface: 440.816	Negative charged surface: 107.256	Volume: 286.75
Hydrophobic surface: 457.863	Hydrophilic surface: 90.209

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.