MMsINC Database Search


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MMsINC code: MMs00800625

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1c(cccc1C)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H20N4O2/c1-13-5-3-6-14(15(13)23-2)16(22)20-9-11-21(12-10-20)17-18-7-4-8-19-17/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.426 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.01106	SlogP: 1.75602	Reactive groups: 0

Topological Properties
Globularity: 0.154079	Sterimol/B1: 3.17552	Sterimol/B2: 3.63441	Sterimol/B3: 5.68808
Sterimol/B4: 5.92998	Sterimol/L: 15.7876

Surface and Volume Properties
Accessible surface: 546.311	Positive charged surface: 416.796	Negative charged surface: 129.514	Volume: 304.5
Hydrophobic surface: 479.066	Hydrophilic surface: 67.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.