MMsINC Database Search


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MMsINC code: MMs00446867

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1ccccc1N1CCN(\N=C\c2ncccc2)CC1

InChI:

InChI=1/C17H20N4O/c1-22-17-8-3-2-7-16(17)20-10-12-21(13-11-20)19-14-15-6-4-5-9-18-15/h2-9,14H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.792 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.07438	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0710865	Sterimol/B1: 2.56735	Sterimol/B2: 3.29871	Sterimol/B3: 4.39553
Sterimol/B4: 7.21924	Sterimol/L: 17.407

Surface and Volume Properties
Accessible surface: 574.415	Positive charged surface: 434.161	Negative charged surface: 140.254	Volume: 297.5
Hydrophobic surface: 514.823	Hydrophilic surface: 59.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.