MMsINC Database Search


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MMsINC code: MMs00352194

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=C(NCCCCCNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C17H20N4O2/c22-16(14-4-10-18-11-5-14)20-8-2-1-3-9-21-17(23)15-6-12-19-13-7-15/h4-7,10-13H,1-3,8-9H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0131 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -1.56051	SlogP: 1.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0061372	Sterimol/B1: 2.37473	Sterimol/B2: 2.37638	Sterimol/B3: 3.24688
Sterimol/B4: 5.28045	Sterimol/L: 21.9712

Surface and Volume Properties
Accessible surface: 611.852	Positive charged surface: 451.558	Negative charged surface: 160.294	Volume: 313.75
Hydrophobic surface: 493.02	Hydrophilic surface: 118.832

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.