MMsINC Database Search


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MMsINC code: MMs01005837

Type: Neutral
Formula: C₁₅H₂₂N₄O

SMILES:

O=C(NCCC)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C15H22N4O/c1-3-9-16-14(20)8-7-13-18-12-6-5-10-17-15(12)19(13)11-4-2/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2017 kcal/mol

Physical Properties
Molecular Weight: 274.368 g/mol	logS: -2.65681	SlogP: 2.56647	Reactive groups: 0

Topological Properties
Globularity: 0.0539815	Sterimol/B1: 2.65969	Sterimol/B2: 3.96027	Sterimol/B3: 4.72182
Sterimol/B4: 5.97535	Sterimol/L: 17.3408

Surface and Volume Properties
Accessible surface: 558.224	Positive charged surface: 412.24	Negative charged surface: 145.984	Volume: 282.125
Hydrophobic surface: 431.225	Hydrophilic surface: 126.999

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.