MMsINC Database Search


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MMsINC code: MMs00332944

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(CC)c1cc2cc(C#N)c(nc2cc1)NCCNC(=O)CC

InChI:

InChI=1/C17H20N4O2/c1-3-16(22)19-7-8-20-17-13(11-18)9-12-10-14(23-4-2)5-6-15(12)21-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.257 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.19136	SlogP: 2.44328	Reactive groups: 0

Topological Properties
Globularity: 0.00830384	Sterimol/B1: 2.37505	Sterimol/B2: 2.37601	Sterimol/B3: 2.63381
Sterimol/B4: 8.27558	Sterimol/L: 20.2506

Surface and Volume Properties
Accessible surface: 621.038	Positive charged surface: 416.474	Negative charged surface: 199.028	Volume: 311.25
Hydrophobic surface: 414.396	Hydrophilic surface: 206.642

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.