MMsINC Database Search


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MMsINC code: MMs01806314

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

o1c2c(ncnc2NCCO)c2c3c(CCC3)c(nc12)C(C)C

InChI:

InChI=1/C17H20N4O2/c1-9(2)13-11-5-3-4-10(11)12-14-15(23-17(12)21-13)16(18-6-7-22)20-8-19-14/h8-9,22H,3-7H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0027 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -4.72459	SlogP: 2.78724	Reactive groups: 0

Topological Properties
Globularity: 0.0430559	Sterimol/B1: 2.19205	Sterimol/B2: 2.40407	Sterimol/B3: 4.83797
Sterimol/B4: 8.22936	Sterimol/L: 15.1803

Surface and Volume Properties
Accessible surface: 576.188	Positive charged surface: 450.985	Negative charged surface: 118.818	Volume: 303
Hydrophobic surface: 369.791	Hydrophilic surface: 206.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.